data_JRY
# 
_chem_comp.id                                    JRY 
_chem_comp.name                                  "hexylcarbamic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H15 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-09-19 
_chem_comp.pdbx_modified_date                    2024-09-27 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        145.199 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JRY 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        6MHM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
JRY C07 C1  C 0 1 N N N N N N 34.590 -13.940 28.495 -3.261 -0.006 -0.002 C07 JRY 1  
JRY C09 C2  C 0 1 N N N N N N 34.843 -11.800 28.808 -0.851 -0.366 -0.000 C09 JRY 2  
JRY C10 C3  C 0 1 N N N N N N 34.922 -10.401 29.374 0.426  0.476  -0.001 C10 JRY 3  
JRY C11 C4  C 0 1 N N N N N N 35.773 -9.824  30.474 1.646  -0.448 0.000  C11 JRY 4  
JRY C12 C5  C 0 1 N N N N N N 35.066 -8.496  30.759 2.923  0.394  -0.000 C12 JRY 5  
JRY C13 C6  C 0 1 N N N N N N 36.048 -7.339  30.881 4.143  -0.529 0.001  C13 JRY 6  
JRY C14 C7  C 0 1 N N N N N N 35.361 -6.009  31.181 5.420  0.313  0.001  C14 JRY 7  
JRY N08 N1  N 0 1 N N N N N N 35.401 -13.031 29.221 -2.020 0.518  -0.002 N08 JRY 8  
JRY O15 O1  O 0 1 N N N N N N 34.898 -15.044 28.699 -3.412 -1.212 -0.000 O15 JRY 9  
JRY O1  O2  O 0 1 N Y N N N N 33.217 -14.129 27.341 -4.335 0.807  0.003  O1  JRY 10 
JRY H1  H1  H 0 1 N N N N N N 35.218 -11.682 27.781 -0.872 -0.997 -0.890 H1  JRY 11 
JRY H2  H2  H 0 1 N N N N N N 35.164 -9.778  28.501 0.447  1.104  -0.892 H2  JRY 12 
JRY H3  H3  H 0 1 N N N N N N 35.775 -10.474 31.361 1.625  -1.076 0.891  H3  JRY 13 
JRY H4  H4  H 0 1 N N N N N N 36.807 -9.662  30.136 1.625  -1.078 -0.889 H4  JRY 14 
JRY H5  H5  H 0 1 N N N N N N 34.367 -8.283  29.937 2.944  1.022  -0.891 H5  JRY 15 
JRY H6  H6  H 0 1 N N N N N N 34.506 -8.587  31.702 2.943  1.025  0.889  H6  JRY 16 
JRY H7  H7  H 0 1 N N N N N N 36.754 -7.561  31.695 4.122  -1.157 0.892  H7  JRY 17 
JRY H8  H8  H 0 1 N N N N N N 36.599 -7.244  29.934 4.123  -1.159 -0.888 H8  JRY 18 
JRY H9  H9  H 0 1 N N N N N N 36.117 -5.214  31.258 5.441  0.941  -0.890 H9  JRY 19 
JRY H10 H10 H 0 1 N N N N N N 34.658 -5.769  30.370 5.440  0.943  0.890  H10 JRY 20 
JRY H11 H11 H 0 1 N N N N N N 34.813 -6.086  32.131 6.289  -0.345 0.002  H11 JRY 21 
JRY H12 H12 H 0 1 N N N N N N 36.157 -13.211 29.850 -1.899 1.480  -0.003 H12 JRY 22 
JRY H13 H13 H 0 1 N N N N N N 33.069 -15.052 27.173 -5.205 0.385  0.007  H13 JRY 23 
JRY H14 H14 H 0 1 N N N N N N 33.763 -12.005 28.783 -0.872 -0.994 0.890  H14 JRY 24 
JRY H15 H15 H 0 1 N N N N N N 33.893 -10.191 29.701 0.446  1.106  0.888  H15 JRY 25 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
JRY C07 O15 DOUB N N 1  
JRY C07 N08 SING N N 2  
JRY C09 N08 SING N N 3  
JRY C09 C10 SING N N 4  
JRY C10 C11 SING N N 5  
JRY C11 C12 SING N N 6  
JRY C12 C13 SING N N 7  
JRY C13 C14 SING N N 8  
JRY C07 O1  SING N N 9  
JRY C09 H1  SING N N 10 
JRY C10 H2  SING N N 11 
JRY C11 H3  SING N N 12 
JRY C11 H4  SING N N 13 
JRY C12 H5  SING N N 14 
JRY C12 H6  SING N N 15 
JRY C13 H7  SING N N 16 
JRY C13 H8  SING N N 17 
JRY C14 H9  SING N N 18 
JRY C14 H10 SING N N 19 
JRY C14 H11 SING N N 20 
JRY N08 H12 SING N N 21 
JRY O1  H13 SING N N 22 
JRY C09 H14 SING N N 23 
JRY C10 H15 SING N N 24 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
JRY SMILES           ACDLabs              12.01 "C(=O)(NCCCCCC)O"                                                
JRY InChI            InChI                1.03  "InChI=1S/C7H15NO2/c1-2-3-4-5-6-8-7(9)10/h8H,2-6H2,1H3,(H,9,10)" 
JRY InChIKey         InChI                1.03  YAQPZDICKJDHTR-UHFFFAOYSA-N                                      
JRY SMILES_CANONICAL CACTVS               3.385 "CCCCCCNC(O)=O"                                                  
JRY SMILES           CACTVS               3.385 "CCCCCCNC(O)=O"                                                  
JRY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCNC(=O)O"                                                  
JRY SMILES           "OpenEye OEToolkits" 2.0.6 "CCCCCCNC(=O)O"                                                  
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
JRY "SYSTEMATIC NAME" ACDLabs              12.01 "hexylcarbamic acid" 
JRY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "hexylcarbamic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JRY "Create component" 2018-09-19 RCSB 
JRY "Initial release"  2019-01-23 RCSB 
JRY "Modify PCM"       2024-09-27 PDBE 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 JRY SER None "Covalent chemical modification" "Amino-acid side chain" "Any position" C07 OG ? ? 
2 JRY CYS None "Covalent chemical modification" "Amino-acid side chain" "Any position" C07 SG ? ? 
# 
