data_34583 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34583 _Entry.Title ; NMR2 structure of TRIM24-BD in complex with a precursor of IACS-9571 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-12-14 _Entry.Accession_date 2020-12-14 _Entry.Last_release_date 2021-01-10 _Entry.Original_release_date 2021-01-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 J. Orts J. . . . 34583 2 F. Torres F. . . . 34583 3 A. Milbradt A. G. . . 34583 4 R. Walser R. . . . 34583 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID IACS-9571 . 34583 NMR2 . 34583 ONCOPROTEIN . 34583 TRIM24 . 34583 bromodomain . 34583 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34583 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 62 34583 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-06-10 2020-12-14 update BMRB 'update entry citation' 34583 1 . . 2022-01-07 2020-12-14 original author 'original release' 34583 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7B9X 'BMRB Entry Tracking System' 34583 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34583 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35357834 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR Molecular Replacement Provides New Insights into Binding Modes to Bromodomains of BRD4 and TRIM24 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full 'Journal of medicinal chemistry' _Citation.Journal_volume 65 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4804 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 5565 _Citation.Page_last 5574 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Felix Torres F. . . . 34583 1 2 Reto Walser R. . . . 34583 1 3 Janina Kaderli J. . . . 34583 1 4 Emanuele Rossi E. . . . 34583 1 5 Romel Bobby R. . . . 34583 1 6 Martin Packer M. J. . . 34583 1 7 Sunil Sarda S. . . . 34583 1 8 Graeme Walker G. . . . 34583 1 9 James Hitchin J. R. . . 34583 1 10 Alexander Milbradt A. G. . . 34583 1 11 Julien Orts J. . . . 34583 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34583 _Assembly.ID 1 _Assembly.Name 'Isoform C of Bromodomain-containing protein 4' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A . . . . . . . 34583 1 2 unit_2 2 $entity_T52 B A . . . . . . . 34583 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34583 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TPIDKRKCERLLLFLYCHEM SLAFQDPVPLTVPDYYKIIK NPMDLSTIKKRLQEDYSMYS KPEDFVADFRLIFQNCAEFN EPDSEVANAGIKLENYFEEL LKNLYP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 106 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 2.3.2.27 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12578.429 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'E3 ubiquitin-protein ligase TRIM24' common 34583 1 'RING finger protein 82' common 34583 1 'RING-type E3 ubiquitin transferase TIF1-alpha' common 34583 1 TIF1-alpha common 34583 1 'Tripartite motif-containing protein 24' common 34583 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 901 THR . 34583 1 2 902 PRO . 34583 1 3 903 ILE . 34583 1 4 904 ASP . 34583 1 5 905 LYS . 34583 1 6 906 ARG . 34583 1 7 907 LYS . 34583 1 8 908 CYS . 34583 1 9 909 GLU . 34583 1 10 910 ARG . 34583 1 11 911 LEU . 34583 1 12 912 LEU . 34583 1 13 913 LEU . 34583 1 14 914 PHE . 34583 1 15 915 LEU . 34583 1 16 916 TYR . 34583 1 17 917 CYS . 34583 1 18 918 HIS . 34583 1 19 919 GLU . 34583 1 20 920 MET . 34583 1 21 921 SER . 34583 1 22 922 LEU . 34583 1 23 923 ALA . 34583 1 24 924 PHE . 34583 1 25 925 GLN . 34583 1 26 926 ASP . 34583 1 27 927 PRO . 34583 1 28 928 VAL . 34583 1 29 929 PRO . 34583 1 30 930 LEU . 34583 1 31 931 THR . 34583 1 32 932 VAL . 34583 1 33 933 PRO . 34583 1 34 934 ASP . 34583 1 35 935 TYR . 34583 1 36 936 TYR . 34583 1 37 937 LYS . 34583 1 38 938 ILE . 34583 1 39 939 ILE . 34583 1 40 940 LYS . 34583 1 41 941 ASN . 34583 1 42 942 PRO . 34583 1 43 943 MET . 34583 1 44 944 ASP . 34583 1 45 945 LEU . 34583 1 46 946 SER . 34583 1 47 947 THR . 34583 1 48 948 ILE . 34583 1 49 949 LYS . 34583 1 50 950 LYS . 34583 1 51 951 ARG . 34583 1 52 952 LEU . 34583 1 53 953 GLN . 34583 1 54 954 GLU . 34583 1 55 955 ASP . 34583 1 56 956 TYR . 34583 1 57 957 SER . 34583 1 58 958 MET . 34583 1 59 959 TYR . 34583 1 60 960 SER . 34583 1 61 961 LYS . 34583 1 62 962 PRO . 34583 1 63 963 GLU . 34583 1 64 964 ASP . 34583 1 65 965 PHE . 34583 1 66 966 VAL . 34583 1 67 967 ALA . 34583 1 68 968 ASP . 34583 1 69 969 PHE . 34583 1 70 970 ARG . 34583 1 71 971 LEU . 34583 1 72 972 ILE . 34583 1 73 973 PHE . 34583 1 74 974 GLN . 34583 1 75 975 ASN . 34583 1 76 976 CYS . 34583 1 77 977 ALA . 34583 1 78 978 GLU . 34583 1 79 979 PHE . 34583 1 80 980 ASN . 34583 1 81 981 GLU . 34583 1 82 982 PRO . 34583 1 83 983 ASP . 34583 1 84 984 SER . 34583 1 85 985 GLU . 34583 1 86 986 VAL . 34583 1 87 987 ALA . 34583 1 88 988 ASN . 34583 1 89 989 ALA . 34583 1 90 990 GLY . 34583 1 91 991 ILE . 34583 1 92 992 LYS . 34583 1 93 993 LEU . 34583 1 94 994 GLU . 34583 1 95 995 ASN . 34583 1 96 996 TYR . 34583 1 97 997 PHE . 34583 1 98 998 GLU . 34583 1 99 999 GLU . 34583 1 100 1000 LEU . 34583 1 101 1001 LEU . 34583 1 102 1002 LYS . 34583 1 103 1003 ASN . 34583 1 104 1004 LEU . 34583 1 105 1005 TYR . 34583 1 106 1006 PRO . 34583 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . THR 1 1 34583 1 . PRO 2 2 34583 1 . ILE 3 3 34583 1 . ASP 4 4 34583 1 . LYS 5 5 34583 1 . ARG 6 6 34583 1 . LYS 7 7 34583 1 . CYS 8 8 34583 1 . GLU 9 9 34583 1 . ARG 10 10 34583 1 . LEU 11 11 34583 1 . LEU 12 12 34583 1 . LEU 13 13 34583 1 . PHE 14 14 34583 1 . LEU 15 15 34583 1 . TYR 16 16 34583 1 . CYS 17 17 34583 1 . HIS 18 18 34583 1 . GLU 19 19 34583 1 . MET 20 20 34583 1 . SER 21 21 34583 1 . LEU 22 22 34583 1 . ALA 23 23 34583 1 . PHE 24 24 34583 1 . GLN 25 25 34583 1 . ASP 26 26 34583 1 . PRO 27 27 34583 1 . VAL 28 28 34583 1 . PRO 29 29 34583 1 . LEU 30 30 34583 1 . THR 31 31 34583 1 . VAL 32 32 34583 1 . PRO 33 33 34583 1 . ASP 34 34 34583 1 . TYR 35 35 34583 1 . TYR 36 36 34583 1 . LYS 37 37 34583 1 . ILE 38 38 34583 1 . ILE 39 39 34583 1 . LYS 40 40 34583 1 . ASN 41 41 34583 1 . PRO 42 42 34583 1 . MET 43 43 34583 1 . ASP 44 44 34583 1 . LEU 45 45 34583 1 . SER 46 46 34583 1 . THR 47 47 34583 1 . ILE 48 48 34583 1 . LYS 49 49 34583 1 . LYS 50 50 34583 1 . ARG 51 51 34583 1 . LEU 52 52 34583 1 . GLN 53 53 34583 1 . GLU 54 54 34583 1 . ASP 55 55 34583 1 . TYR 56 56 34583 1 . SER 57 57 34583 1 . MET 58 58 34583 1 . TYR 59 59 34583 1 . SER 60 60 34583 1 . LYS 61 61 34583 1 . PRO 62 62 34583 1 . GLU 63 63 34583 1 . ASP 64 64 34583 1 . PHE 65 65 34583 1 . VAL 66 66 34583 1 . ALA 67 67 34583 1 . ASP 68 68 34583 1 . PHE 69 69 34583 1 . ARG 70 70 34583 1 . LEU 71 71 34583 1 . ILE 72 72 34583 1 . PHE 73 73 34583 1 . GLN 74 74 34583 1 . ASN 75 75 34583 1 . CYS 76 76 34583 1 . ALA 77 77 34583 1 . GLU 78 78 34583 1 . PHE 79 79 34583 1 . ASN 80 80 34583 1 . GLU 81 81 34583 1 . PRO 82 82 34583 1 . ASP 83 83 34583 1 . SER 84 84 34583 1 . GLU 85 85 34583 1 . VAL 86 86 34583 1 . ALA 87 87 34583 1 . ASN 88 88 34583 1 . ALA 89 89 34583 1 . GLY 90 90 34583 1 . ILE 91 91 34583 1 . LYS 92 92 34583 1 . LEU 93 93 34583 1 . GLU 94 94 34583 1 . ASN 95 95 34583 1 . TYR 96 96 34583 1 . PHE 97 97 34583 1 . GLU 98 98 34583 1 . GLU 99 99 34583 1 . LEU 100 100 34583 1 . LEU 101 101 34583 1 . LYS 102 102 34583 1 . ASN 103 103 34583 1 . LEU 104 104 34583 1 . TYR 105 105 34583 1 . PRO 106 106 34583 1 stop_ save_ save_entity_T52 _Entity.Sf_category entity _Entity.Sf_framecode entity_T52 _Entity.Entry_ID 34583 _Entity.ID 2 _Entity.BMRB_code T52 _Entity.Name entity_T52 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID T52 _Entity.Nonpolymer_comp_label $chem_comp_T52 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 615.718 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ; N-{6-[3-(4-Aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-3,4-dimethoxybenzene-1-sulfonamide ; BMRB 34583 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ; N-{6-[3-(4-Aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-3,4-dimethoxybenzene-1-sulfonamide ; BMRB 34583 2 T52 'Three letter code' 34583 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 T52 $chem_comp_T52 34583 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34583 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'TRIM24, RNF82, TIF1, TIF1A' . 34583 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 34583 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . . . . . . . . 34583 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_T52 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_T52 _Chem_comp.Entry_ID 34583 _Chem_comp.ID T52 _Chem_comp.Provenance PDB _Chem_comp.Name ; N-{6-[3-(4-Aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-3,4-dimethoxybenzene-1-sulfonamide ; _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code T52 _Chem_comp.PDB_code T52 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-12-15 _Chem_comp.Modified_date 2020-12-15 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code T52 _Chem_comp.Number_atoms_all 82 _Chem_comp.Number_atoms_nh 43 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C30H38N4O8S/c1-6-12-40-20-14-21(41-13-8-7-11-31)16-22(15-20)42-28-19-26-25(33(2)30(35)34(26)3)18-24(28)32-43(36,37)23-9-10-27(38-4)29(17-23)39-5/h9-10,14-19,32H,6-8,11-13,31H2,1-5H3/p+1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms ~{N}-[6-[3-(4-azanylbutoxy)-5-propoxy-phenoxy]-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl]-3,4-dimethoxy-benzenesulfonamide _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C30 H39 N4 O8 S' _Chem_comp.Formula_weight 615.718 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 7B9X _Chem_comp.Processing_site PDBE _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCCOc1cc(OCCCC[NH3+])cc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccc(OC)c(OC)c4)c1 SMILES CACTVS 3.385 34583 T52 CCCOc1cc(OCCCC[NH3+])cc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccc(OC)c(OC)c4)c1 SMILES_CANONICAL CACTVS 3.385 34583 T52 CCCOc1cc(cc(c1)Oc2cc3c(cc2NS(=O)(=O)c4ccc(c(c4)OC)OC)N(C(=O)N3C)C)OCCCC[NH3+] SMILES 'OpenEye OEToolkits' 2.0.7 34583 T52 CCCOc1cc(cc(c1)Oc2cc3c(cc2NS(=O)(=O)c4ccc(c(c4)OC)OC)N(C(=O)N3C)C)OCCCC[NH3+] SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 34583 T52 ; InChI=1S/C30H38N4O8S/c1-6-12-40-20-14-21(41-13-8-7-11-31)16-22(15-20)42-28-19-26-25(33(2)30(35)34(26)3)18-24(28)32-43(36,37)23-9-10-27(38-4)29(17-23)39-5/h9-10,14-19,32H,6-8,11-13,31H2,1-5H3/p+1 ; InChI InChI 1.03 34583 T52 QPZLILYRGDXDKP-UHFFFAOYSA-O InChIKey InChI 1.03 34583 T52 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl]oxy-5-propoxy-phenoxy]butylazanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.7 34583 T52 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C4 C4 C4 C1 . C . . N 0 . . . 1 yes no . . . . 34.841 . 1.683 . 25.715 . 5.212 -0.957 0.192 1 . 34583 T52 C5 C5 C5 C2 . C . . N 0 . . . 1 no no . . . . 36.195 . 3.577 . 24.970 . 6.373 -2.969 0.705 2 . 34583 T52 C6 C6 C6 C3 . C . . N 0 . . . 1 yes no . . . . 33.966 . 2.439 . 26.526 . 4.888 -1.521 -1.031 3 . 34583 T52 C11 C11 C11 C4 . C . . N 0 . . . 1 yes no . . . . 27.343 . 1.773 . 24.501 . 0.418 2.724 0.690 4 . 34583 T52 C7 C7 C7 C5 . C . . N 0 . . . 1 yes no . . . . 32.756 . 1.893 . 26.960 . 4.126 -0.811 -1.939 5 . 34583 T52 C8 C8 C8 C6 . C . . N 0 . . . 1 yes no . . . . 32.399 . 0.592 . 26.596 . 3.685 0.463 -1.631 6 . 34583 T52 C9 C9 C9 C7 . C . . N 0 . . . 1 yes no . . . . 29.307 . 0.459 . 24.975 . 0.572 1.298 -1.234 7 . 34583 T52 C10 C10 C10 C8 . C . . N 0 . . . 1 yes no . . . . 27.956 . 0.758 . 25.237 . 0.968 2.436 -0.550 8 . 34583 T52 C12 C12 C12 C9 . C . . N 0 . . . 1 no no . . . . 24.966 . 1.725 . 25.362 . 1.518 4.897 1.430 9 . 34583 T52 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 29.905 . -0.639 . 25.683 . 1.127 1.005 -2.487 10 . 34583 T52 N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 26.065 . 2.207 . 24.535 . 0.605 3.764 1.600 11 . 34583 T52 C3 C3 C3 C10 . C . . N 0 . . . 1 yes no . . . . 33.282 . -0.181 . 25.832 . 4.006 1.032 -0.412 12 . 34583 T52 N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 27.191 . 3.358 . 22.963 . -0.901 2.418 2.475 13 . 34583 T52 C1 C1 C1 C11 . C . . N 0 . . . 1 no no . . . . 35.755 . -1.674 . 25.053 . 4.595 2.202 1.953 14 . 34583 T52 C2 C2 C2 C12 . C . . N 0 . . . 1 yes no . . . . 34.511 . 0.358 . 25.400 . 4.769 0.325 0.503 15 . 34583 T52 O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 35.422 . -0.361 . 24.606 . 5.085 0.883 1.702 16 . 34583 T52 O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 36.057 . 2.173 . 25.201 . 5.958 -1.656 1.089 17 . 34583 T52 O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 31.025 . -1.317 . 27.916 . 2.884 2.738 -2.478 18 . 34583 T52 O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 29.963 . 0.903 . 27.883 . 3.010 0.816 -4.071 19 . 34583 T52 O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 24.990 . 3.796 . 23.313 . -0.273 4.272 3.637 20 . 34583 T52 O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 31.366 . 0.818 . 23.727 . -0.773 -0.669 -1.355 21 . 34583 T52 O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 33.302 . 4.901 . 21.806 . -1.606 -4.750 0.939 22 . 34583 T52 C14 C14 C14 C13 . C . . N 0 . . . 1 no no . . . . 27.487 . 4.272 . 21.857 . -1.881 1.856 3.408 23 . 34583 T52 C15 C15 C15 C14 . C . . N 0 . . . 1 yes no . . . . 28.028 . 2.476 . 23.547 . -0.538 1.870 1.244 24 . 34583 T52 C16 C16 C16 C15 . C . . N 0 . . . 1 yes no . . . . 29.360 . 2.217 . 23.263 . -0.937 0.734 0.556 25 . 34583 T52 C17 C17 C17 C16 . C . . N 0 . . . 1 yes no . . . . 30.028 . 1.188 . 23.985 . -0.382 0.445 -0.679 26 . 34583 T52 S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . 30.812 . -0.070 . 27.075 . 2.715 1.363 -2.793 27 . 34583 T52 C18 C18 C18 C17 . C . . N 0 . . . 1 yes no . . . . 32.021 . 1.500 . 22.696 . -1.637 -1.517 -0.740 28 . 34583 T52 C19 C19 C19 C18 . C . . N 0 . . . 1 yes no . . . . 32.246 . 0.834 . 21.499 . -2.982 -1.192 -0.650 29 . 34583 T52 C26 C26 C26 C19 . C . . N 0 . . . 1 yes no . . . . 32.851 . 1.497 . 20.424 . -3.866 -2.061 -0.027 30 . 34583 T52 O8 O8 O8 O8 . O . . N 0 . . . 1 no no . . . . 33.025 . 0.863 . 19.192 . -5.184 -1.742 0.061 31 . 34583 T52 C27 C27 C27 C20 . C . . N 0 . . . 1 no no . . . . 31.817 . 0.343 . 18.622 . -5.589 -0.496 -0.508 32 . 34583 T52 C28 C28 C28 C21 . C . . N 0 . . . 1 no no . . . . 31.784 . -1.187 . 18.608 . -7.096 -0.312 -0.313 33 . 34583 T52 C29 C29 C29 C22 . C . . N 0 . . . 1 no no . . . . 33.031 . -1.780 . 17.955 . -7.530 1.022 -0.922 34 . 34583 T52 C30 C30 C30 C23 . C . . N 0 . . . 1 no no . . . . 32.827 . -3.271 . 17.662 . -9.036 1.206 -0.727 35 . 34583 T52 N4 N4 N4 N4 . N . . N 1 . . . 1 no no . . . . 34.060 . -3.872 . 17.157 . -9.453 2.487 -1.312 36 . 34583 T52 C20 C20 C20 C24 . C . . N 0 . . . 1 yes no . . . . 32.398 . 2.843 . 22.829 . -1.176 -2.713 -0.209 37 . 34583 T52 C21 C21 C21 C25 . C . . N 0 . . . 1 yes no . . . . 33.002 . 3.525 . 21.751 . -2.058 -3.579 0.418 38 . 34583 T52 C25 C25 C25 C26 . C . . N 0 . . . 1 yes no . . . . 33.244 . 2.833 . 20.560 . -3.404 -3.256 0.504 39 . 34583 T52 C22 C22 C22 C27 . C . . N 0 . . . 1 no no . . . . 32.162 . 5.708 . 22.144 . -0.195 -4.974 0.904 40 . 34583 T52 C23 C23 C23 C28 . C . . N 0 . . . 1 no no . . . . 32.158 . 6.088 . 23.630 . 0.111 -6.380 1.422 41 . 34583 T52 C24 C24 C24 C29 . C . . N 0 . . . 1 no no . . . . 30.758 . 5.956 . 24.224 . 1.627 -6.576 1.501 42 . 34583 T52 C13 C13 C13 C30 . C . . N 0 . . . 1 no no . . . . 26.006 . 3.179 . 23.584 . -0.195 3.549 2.661 43 . 34583 T52 H5 H5 H5 H1 . H . . N 0 . . . 1 no no . . . . 37.198 . 3.787 . 24.571 . 6.958 -3.415 1.509 44 . 34583 T52 H6 H6 H6 H2 . H . . N 0 . . . 1 no no . . . . 35.436 . 3.905 . 24.245 . 5.495 -3.585 0.509 45 . 34583 T52 H7 H7 H7 H3 . H . . N 0 . . . 1 no no . . . . 36.057 . 4.120 . 25.917 . 6.982 -2.907 -0.197 46 . 34583 T52 H8 H8 H8 H4 . H . . N 0 . . . 1 no no . . . . 34.234 . 3.445 . 26.812 . 5.231 -2.516 -1.275 47 . 34583 T52 H9 H9 H9 H5 . H . . N 0 . . . 1 no no . . . . 32.093 . 2.479 . 27.580 . 3.874 -1.252 -2.893 48 . 34583 T52 H11 H11 H11 H6 . H . . N 0 . . . 1 no no . . . . 27.406 . 0.214 . 25.991 . 1.704 3.098 -0.982 49 . 34583 T52 H14 H14 H14 H7 . H . . N 0 . . . 1 no no . . . . 25.332 . 0.935 . 26.035 . 0.995 5.713 0.931 50 . 34583 T52 H13 H13 H13 H8 . H . . N 0 . . . 1 no no . . . . 24.564 . 2.557 . 25.958 . 1.867 5.233 2.406 51 . 34583 T52 H12 H12 H12 H9 . H . . N 0 . . . 1 no no . . . . 24.173 . 1.319 . 24.717 . 2.371 4.589 0.825 52 . 34583 T52 H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 29.185 . -1.259 . 25.993 . 0.581 0.594 -3.175 53 . 34583 T52 H4 H4 H4 H11 . H . . N 0 . . . 1 no no . . . . 33.020 . -1.196 . 25.572 . 3.661 2.027 -0.174 54 . 34583 T52 H2 H2 H2 H12 . H . . N 0 . . . 1 no no . . . . 36.471 . -2.130 . 24.353 . 4.988 2.885 1.199 55 . 34583 T52 H1 H1 H1 H13 . H . . N 0 . . . 1 no no . . . . 36.207 . -1.617 . 26.054 . 3.506 2.200 1.908 56 . 34583 T52 H3 H3 H3 H14 . H . . N 0 . . . 1 no no . . . . 34.844 . -2.288 . 25.097 . 4.918 2.528 2.942 57 . 34583 T52 H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 26.589 . 4.859 . 21.615 . -1.367 1.250 4.154 58 . 34583 T52 H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 28.301 . 4.951 . 22.151 . -2.416 2.666 3.904 59 . 34583 T52 H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . 27.794 . 3.692 . 20.974 . -2.589 1.235 2.860 60 . 34583 T52 H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . 29.882 . 2.786 . 22.507 . -1.679 0.076 0.983 61 . 34583 T52 H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . 31.953 . -0.200 . 21.396 . -3.342 -0.261 -1.063 62 . 34583 T52 H29 H29 H29 H20 . H . . N 0 . . . 1 no no . . . . 31.731 . 0.707 . 17.587 . -5.057 0.319 -0.016 63 . 34583 T52 H30 H30 H30 H21 . H . . N 0 . . . 1 no no . . . . 30.963 . 0.708 . 19.212 . -5.358 -0.490 -1.573 64 . 34583 T52 H31 H31 H31 H22 . H . . N 0 . . . 1 no no . . . . 30.898 . -1.518 . 18.047 . -7.628 -1.127 -0.805 65 . 34583 T52 H32 H32 H32 H23 . H . . N 0 . . . 1 no no . . . . 31.719 . -1.550 . 19.644 . -7.327 -0.318 0.752 66 . 34583 T52 H33 H33 H33 H24 . H . . N 0 . . . 1 no no . . . . 33.888 . -1.659 . 18.634 . -6.998 1.837 -0.430 67 . 34583 T52 H34 H34 H34 H25 . H . . N 0 . . . 1 no no . . . . 33.233 . -1.250 . 17.012 . -7.298 1.028 -1.987 68 . 34583 T52 H35 H35 H35 H26 . H . . N 0 . . . 1 no no . . . . 32.034 . -3.386 . 16.908 . -9.568 0.391 -1.219 69 . 34583 T52 H36 H36 H36 H27 . H . . N 0 . . . 1 no no . . . . 32.529 . -3.783 . 18.588 . -9.268 1.200 0.338 70 . 34583 T52 H37 H37 H37 H28 . H . . N 0 . . . 1 no no . . . . 33.907 . -4.843 . 16.972 . -10.447 2.608 -1.184 71 . 34583 T52 H39 H39 H39 H29 . H . . N 0 . . . 1 no no . . . . 34.334 . -3.411 . 16.313 . -8.961 3.241 -0.857 72 . 34583 T52 H20 H20 H20 H31 . H . . N 0 . . . 1 no no . . . . 32.225 . 3.359 . 23.762 . -0.129 -2.968 -0.283 73 . 34583 T52 H28 H28 H28 H32 . H . . N 0 . . . 1 no no . . . . 33.737 . 3.333 . 19.740 . -4.092 -3.932 0.989 74 . 34583 T52 H22 H22 H22 H33 . H . . N 0 . . . 1 no no . . . . 32.184 . 6.628 . 21.541 . 0.162 -4.879 -0.122 75 . 34583 T52 H21 H21 H21 H34 . H . . N 0 . . . 1 no no . . . . 31.246 . 5.143 . 21.918 . 0.306 -4.238 1.532 76 . 34583 T52 H23 H23 H23 H35 . H . . N 0 . . . 1 no no . . . . 32.844 . 5.422 . 24.174 . -0.323 -6.504 2.414 77 . 34583 T52 H24 H24 H24 H36 . H . . N 0 . . . 1 no no . . . . 32.497 . 7.129 . 23.736 . -0.316 -7.119 0.744 78 . 34583 T52 H27 H27 H27 H37 . H . . N 0 . . . 1 no no . . . . 30.783 . 6.234 . 25.288 . 2.071 -6.365 0.529 79 . 34583 T52 H25 H25 H25 H38 . H . . N 0 . . . 1 no no . . . . 30.068 . 6.623 . 23.687 . 2.043 -5.897 2.246 80 . 34583 T52 H26 H26 H26 H39 . H . . N 0 . . . 1 no no . . . . 30.414 . 4.916 . 24.125 . 1.846 -7.605 1.786 81 . 34583 T52 H38 H38 H38 H40 . H . . N 0 . . . 1 no no . . . . 34.783 . -3.773 . 17.840 . -9.239 2.492 -2.298 82 . 34583 T52 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N4 C30 no N 1 . 34583 T52 2 . SING C30 C29 no N 2 . 34583 T52 3 . SING C29 C28 no N 3 . 34583 T52 4 . SING C28 C27 no N 4 . 34583 T52 5 . SING C27 O8 no N 5 . 34583 T52 6 . SING O8 C26 no N 6 . 34583 T52 7 . DOUB C26 C25 yes N 7 . 34583 T52 8 . SING C26 C19 yes N 8 . 34583 T52 9 . SING C25 C21 yes N 9 . 34583 T52 10 . DOUB C19 C18 yes N 10 . 34583 T52 11 . SING C21 O7 no N 11 . 34583 T52 12 . DOUB C21 C20 yes N 12 . 34583 T52 13 . SING O7 C22 no N 13 . 34583 T52 14 . SING C14 N3 no N 14 . 34583 T52 15 . SING C22 C23 no N 15 . 34583 T52 16 . SING C18 C20 yes N 16 . 34583 T52 17 . SING C18 O6 no N 17 . 34583 T52 18 . SING N3 C15 no N 18 . 34583 T52 19 . SING N3 C13 no N 19 . 34583 T52 20 . DOUB C16 C15 yes N 20 . 34583 T52 21 . SING C16 C17 yes N 21 . 34583 T52 22 . DOUB O5 C13 no N 22 . 34583 T52 23 . SING C15 C11 yes N 23 . 34583 T52 24 . SING C13 N2 no N 24 . 34583 T52 25 . SING C23 C24 no N 25 . 34583 T52 26 . SING O6 C17 no N 26 . 34583 T52 27 . DOUB C17 C9 yes N 27 . 34583 T52 28 . SING C11 N2 no N 28 . 34583 T52 29 . DOUB C11 C10 yes N 29 . 34583 T52 30 . SING N2 C12 no N 30 . 34583 T52 31 . SING O1 C1 no N 31 . 34583 T52 32 . SING O1 C2 no N 32 . 34583 T52 33 . SING C5 O2 no N 33 . 34583 T52 34 . SING C9 C10 yes N 34 . 34583 T52 35 . SING C9 N1 no N 35 . 34583 T52 36 . SING O2 C4 no N 36 . 34583 T52 37 . DOUB C2 C4 yes N 37 . 34583 T52 38 . SING C2 C3 yes N 38 . 34583 T52 39 . SING N1 S1 no N 39 . 34583 T52 40 . SING C4 C6 yes N 40 . 34583 T52 41 . DOUB C3 C8 yes N 41 . 34583 T52 42 . DOUB C6 C7 yes N 42 . 34583 T52 43 . SING C8 C7 yes N 43 . 34583 T52 44 . SING C8 S1 no N 44 . 34583 T52 45 . DOUB S1 O4 no N 45 . 34583 T52 46 . DOUB S1 O3 no N 46 . 34583 T52 47 . SING C5 H5 no N 47 . 34583 T52 48 . SING C5 H6 no N 48 . 34583 T52 49 . SING C5 H7 no N 49 . 34583 T52 50 . SING C6 H8 no N 50 . 34583 T52 51 . SING C7 H9 no N 51 . 34583 T52 52 . SING C10 H11 no N 52 . 34583 T52 53 . SING C12 H14 no N 53 . 34583 T52 54 . SING C12 H13 no N 54 . 34583 T52 55 . SING C12 H12 no N 55 . 34583 T52 56 . SING N1 H10 no N 56 . 34583 T52 57 . SING C3 H4 no N 57 . 34583 T52 58 . SING C1 H2 no N 58 . 34583 T52 59 . SING C1 H1 no N 59 . 34583 T52 60 . SING C1 H3 no N 60 . 34583 T52 61 . SING C14 H15 no N 61 . 34583 T52 62 . SING C14 H16 no N 62 . 34583 T52 63 . SING C14 H17 no N 63 . 34583 T52 64 . SING C16 H18 no N 64 . 34583 T52 65 . SING C19 H19 no N 65 . 34583 T52 66 . SING C27 H29 no N 66 . 34583 T52 67 . SING C27 H30 no N 67 . 34583 T52 68 . SING C28 H31 no N 68 . 34583 T52 69 . SING C28 H32 no N 69 . 34583 T52 70 . SING C29 H33 no N 70 . 34583 T52 71 . SING C29 H34 no N 71 . 34583 T52 72 . SING C30 H35 no N 72 . 34583 T52 73 . SING C30 H36 no N 73 . 34583 T52 74 . SING N4 H37 no N 74 . 34583 T52 75 . SING N4 H39 no N 75 . 34583 T52 76 . SING C20 H20 no N 76 . 34583 T52 77 . SING C25 H28 no N 77 . 34583 T52 78 . SING C22 H22 no N 78 . 34583 T52 79 . SING C22 H21 no N 79 . 34583 T52 80 . SING C23 H23 no N 80 . 34583 T52 81 . SING C23 H24 no N 81 . 34583 T52 82 . SING C24 H27 no N 82 . 34583 T52 83 . SING C24 H25 no N 83 . 34583 T52 84 . SING C24 H26 no N 84 . 34583 T52 85 . SING H38 N4 no N 85 . 34583 T52 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34583 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.1 mM [U-13C; U-15N] TRIM24-BD, 50 mM [U-2H] HEPES, 100 mM sodium chloride, 1 mM TCEP, 10 % [U-2H] D2O, 1.1 mM N-{6-[3-(4-Aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-3,4-dimethoxybenzene-1-sulfonamide, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 TRIM24-BD '[U-13C; U-15N]' . . 1 $entity_1 . . 1.1 . . mM . . . . 34583 1 2 HEPES [U-2H] . . . . . . 50 . . mM . . . . 34583 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 34583 1 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 34583 1 5 D2O [U-2H] . . . . . . 10 . . % . . . . 34583 1 6 entity_T52 'natural abundance' . . 2 $entity_T52 . . 1.1 . . mM . . . . 34583 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34583 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 50 mM [U-2H] HEPES, 100 mM sodium chloride, 1 mM TCEP, 10 % [U-2H] D2O, 1.1 % N-{6-[3-(4-Aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-3,4-dimethoxybenzene-1-sulfonamide, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HEPES [U-2H] . . . . . . 50 . . mM . . . . 34583 2 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 34583 2 3 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 34583 2 4 D2O [U-2H] . . . . . . 10 . . % . . . . 34583 2 5 entity_T52 'natural abundance' . . 2 $entity_T52 . . 1.1 . . % . . . . 34583 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34583 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 34583 1 pH 7.4 0.05 pH 34583 1 pressure 1 . bar 34583 1 temperature 303 0.25 K 34583 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34583 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34583 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34583 1 'structure calculation' . 34583 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34583 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34583 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34583 2 'peak picking' . 34583 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34583 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34583 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 800 . . . 34583 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 34583 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34583 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34583 1 3 '2D 1H-1H COSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34583 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34583 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34583 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34583 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP 'methyl carbons' . . . . ppm 0 internal direct 1 . . . . . 34583 1 H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 34583 1 N 15 'liquid anhydrous ammonia' 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . 34583 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34583 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 34583 1 2 '2D 1H-13C HSQC aliphatic' . . . 34583 1 3 '2D 1H-1H COSY' . . . 34583 1 4 '2D 1H-1H NOESY' . . . 34583 1 5 '2D 1H-1H TOCSY' . . . 34583 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 20 20 MET HE1 H 1 2.167 . . 1 . . 34 . A 920 MET HE1 . 34583 1 2 . 1 . 1 20 20 MET HE2 H 1 2.167 . . 1 . . 34 . A 920 MET HE2 . 34583 1 3 . 1 . 1 20 20 MET HE3 H 1 2.167 . . 1 . . 34 . A 920 MET HE3 . 34583 1 4 . 1 . 1 22 22 LEU HD11 H 1 1.037 0.0 . 2 . . 36 . A 922 LEU HD11 . 34583 1 5 . 1 . 1 22 22 LEU HD12 H 1 1.037 0.0 . 2 . . 36 . A 922 LEU HD12 . 34583 1 6 . 1 . 1 22 22 LEU HD13 H 1 1.037 0.0 . 2 . . 36 . A 922 LEU HD13 . 34583 1 7 . 1 . 1 22 22 LEU HD21 H 1 1.076 0.0 . 2 . . 40 . A 922 LEU HD21 . 34583 1 8 . 1 . 1 22 22 LEU HD22 H 1 1.076 0.0 . 2 . . 40 . A 922 LEU HD22 . 34583 1 9 . 1 . 1 22 22 LEU HD23 H 1 1.076 0.0 . 2 . . 40 . A 922 LEU HD23 . 34583 1 10 . 1 . 1 23 23 ALA HB1 H 1 0.149 0.001 . 1 . . 30 . A 923 ALA HB1 . 34583 1 11 . 1 . 1 23 23 ALA HB2 H 1 0.149 0.001 . 1 . . 30 . A 923 ALA HB2 . 34583 1 12 . 1 . 1 23 23 ALA HB3 H 1 0.149 0.001 . 1 . . 30 . A 923 ALA HB3 . 34583 1 13 . 1 . 1 28 28 VAL HG11 H 1 -0.013 0.0 . 2 . . 35 . A 928 VAL HG11 . 34583 1 14 . 1 . 1 28 28 VAL HG12 H 1 -0.013 0.0 . 2 . . 35 . A 928 VAL HG12 . 34583 1 15 . 1 . 1 28 28 VAL HG13 H 1 -0.013 0.0 . 2 . . 35 . A 928 VAL HG13 . 34583 1 16 . 1 . 1 28 28 VAL HG21 H 1 1.129 0.001 . 2 . . 37 . A 928 VAL HG21 . 34583 1 17 . 1 . 1 28 28 VAL HG22 H 1 1.129 0.001 . 2 . . 37 . A 928 VAL HG22 . 34583 1 18 . 1 . 1 28 28 VAL HG23 H 1 1.129 0.001 . 2 . . 37 . A 928 VAL HG23 . 34583 1 19 . 1 . 1 31 31 THR HG21 H 1 1.206 0.001 . 1 . . 38 . A 931 THR HG21 . 34583 1 20 . 1 . 1 31 31 THR HG22 H 1 1.206 0.001 . 1 . . 38 . A 931 THR HG22 . 34583 1 21 . 1 . 1 31 31 THR HG23 H 1 1.206 0.001 . 1 . . 38 . A 931 THR HG23 . 34583 1 22 . 1 . 1 86 86 VAL HG11 H 1 0.488 0.001 . 2 . . 31 . A 986 VAL HG11 . 34583 1 23 . 1 . 1 86 86 VAL HG12 H 1 0.488 0.001 . 2 . . 31 . A 986 VAL HG12 . 34583 1 24 . 1 . 1 86 86 VAL HG13 H 1 0.488 0.001 . 2 . . 31 . A 986 VAL HG13 . 34583 1 25 . 1 . 1 86 86 VAL HG21 H 1 0.580 0.001 . 2 . . 32 . A 986 VAL HG21 . 34583 1 26 . 1 . 1 86 86 VAL HG22 H 1 0.580 0.001 . 2 . . 32 . A 986 VAL HG22 . 34583 1 27 . 1 . 1 86 86 VAL HG23 H 1 0.580 0.001 . 2 . . 32 . A 986 VAL HG23 . 34583 1 28 . 1 . 1 89 89 ALA HB1 H 1 1.830 . . 1 . . 33 . A 989 ALA HB1 . 34583 1 29 . 1 . 1 89 89 ALA HB2 H 1 1.830 . . 1 . . 33 . A 989 ALA HB2 . 34583 1 30 . 1 . 1 89 89 ALA HB3 H 1 1.830 . . 1 . . 33 . A 989 ALA HB3 . 34583 1 31 . 2 . 2 1 1 T52 H26 H 1 0.817 0.003 . 1 . . 1 . A 1101 T52 H26 . 34583 1 32 . 2 . 2 1 1 T52 H27 H 1 0.817 0.003 . 1 . . 1 . A 1101 T52 H27 . 34583 1 33 . 2 . 2 1 1 T52 H25 H 1 0.817 0.003 . 1 . . 1 . A 1101 T52 H25 . 34583 1 34 . 2 . 2 1 1 T52 H24 H 1 1.607 0.007 . 2 . . 2 . A 1101 T52 H24 . 34583 1 35 . 2 . 2 1 1 T52 H23 H 1 1.533 0.009 . 2 . . 3 . A 1101 T52 H23 . 34583 1 36 . 2 . 2 1 1 T52 H9 H 1 7.338 0.004 . 1 . . 4 . A 1101 T52 H9 . 34583 1 37 . 2 . 2 1 1 T52 H22 H 1 3.760 0.003 . 2 . . 5 . A 1101 T52 H22 . 34583 1 38 . 2 . 2 1 1 T52 H4 H 1 7.600 0.003 . 1 . . 6 . A 1101 T52 H4 . 34583 1 39 . 2 . 2 1 1 T52 H18 H 1 7.011 0.002 . 1 . . 7 . A 1101 T52 H18 . 34583 1 40 . 2 . 2 1 1 T52 H8 H 1 6.903 0.003 . 1 . . 8 . A 1101 T52 H8 . 34583 1 41 . 2 . 2 1 1 T52 H19 H 1 6.463 0.002 . 1 . . 9 . A 1101 T52 H19 . 34583 1 42 . 2 . 2 1 1 T52 H20 H 1 5.851 0.003 . 1 . . 10 . A 1101 T52 H20 . 34583 1 43 . 2 . 2 1 1 T52 H14 H 1 3.004 0.003 . 1 . . 11 . A 1101 T52 H14 . 34583 1 44 . 2 . 2 1 1 T52 H13 H 1 3.004 0.003 . 1 . . 11 . A 1101 T52 H13 . 34583 1 45 . 2 . 2 1 1 T52 H12 H 1 3.004 0.003 . 1 . . 11 . A 1101 T52 H12 . 34583 1 46 . 2 . 2 1 1 T52 H16 H 1 3.316 0.002 . 1 . . 12 . A 1101 T52 H16 . 34583 1 47 . 2 . 2 1 1 T52 H17 H 1 3.316 0.002 . 1 . . 12 . A 1101 T52 H17 . 34583 1 48 . 2 . 2 1 1 T52 H15 H 1 3.316 0.002 . 1 . . 12 . A 1101 T52 H15 . 34583 1 49 . 2 . 2 1 1 T52 H30 H 1 4.105 0.004 . 2 . . 13 . A 1101 T52 H30 . 34583 1 50 . 2 . 2 1 1 T52 H29 H 1 4.036 0.007 . 2 . . 14 . A 1101 T52 H29 . 34583 1 51 . 2 . 2 1 1 T52 H32 H 1 1.939 0.018 . 2 . . 15 . A 1101 T52 H32 . 34583 1 52 . 2 . 2 1 1 T52 H31 H 1 1.833 0.003 . 2 . . 16 . A 1101 T52 H31 . 34583 1 53 . 2 . 2 1 1 T52 H33 H 1 3.073 0.006 . 2 . . 17 . A 1101 T52 H33 . 34583 1 54 . 2 . 2 1 1 T52 H34 H 1 3.120 0.005 . 2 . . 18 . A 1101 T52 H34 . 34583 1 55 . 2 . 2 1 1 T52 H11 H 1 7.818 0.003 . 1 . . 19 . A 1101 T52 H11 . 34583 1 56 . 2 . 2 1 1 T52 H7 H 1 3.831 0.005 . 1 . . 20 . A 1101 T52 H7 . 34583 1 57 . 2 . 2 1 1 T52 H6 H 1 3.831 0.005 . 1 . . 20 . A 1101 T52 H6 . 34583 1 58 . 2 . 2 1 1 T52 H5 H 1 3.831 0.005 . 1 . . 20 . A 1101 T52 H5 . 34583 1 59 . 2 . 2 1 1 T52 H3 H 1 3.714 0.002 . 1 . . 21 . A 1101 T52 H3 . 34583 1 60 . 2 . 2 1 1 T52 H1 H 1 3.714 0.002 . 1 . . 21 . A 1101 T52 H1 . 34583 1 61 . 2 . 2 1 1 T52 H2 H 1 3.714 0.002 . 1 . . 21 . A 1101 T52 H2 . 34583 1 62 . 2 . 2 1 1 T52 H21 H 1 3.399 0.003 . 2 . . 22 . A 1101 T52 H21 . 34583 1 stop_ save_