data_VI0
# 
_chem_comp.id                                    VI0 
_chem_comp.name                                  "(10S)-10-phenyl-10,11-dihydro-5H-pyrimido[4,5-c][2]benzazepin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H16 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-09 
_chem_comp.pdbx_modified_date                    2023-06-09 
_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                        288.346 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VI0 
_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        7FY6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
VI0 C01 C1  C 0 1 N N S 4.489  6.758  18.946 -0.865 0.516  1.325  C01 VI0 1  
VI0 C02 C2  C 0 1 Y N N 4.424  6.728  20.453 -1.882 -0.261 0.529  C02 VI0 2  
VI0 C05 C3  C 0 1 Y N N 3.735  5.642  20.951 -1.749 -1.535 0.054  C05 VI0 3  
VI0 C06 C4  C 0 1 Y N N 5.064  7.618  21.320 -3.063 0.444  0.271  C06 VI0 4  
VI0 C07 C5  C 0 1 Y N N 5.759  8.679  17.847 -0.538 2.943  0.807  C07 VI0 5  
VI0 C10 C6  C 0 1 N N N 3.034  4.705  20.020 -0.607 -2.472 0.305  C10 VI0 6  
VI0 C11 C7  C 0 1 Y N N 3.683  5.454  22.303 -2.774 -2.076 -0.734 C11 VI0 7  
VI0 C13 C8  C 0 1 Y N N 6.967  9.119  17.285 -0.041 3.958  0.012  C13 VI0 8  
VI0 C15 C9  C 0 1 Y N N 1.926  5.389  19.236 0.750  -1.875 0.102  C15 VI0 9  
VI0 C17 C10 C 0 1 Y N N 4.298  6.328  23.209 -3.925 -1.374 -0.998 C17 VI0 10 
VI0 C18 C11 C 0 1 Y N N 8.059  8.242  17.206 0.666  3.654  -1.136 C18 VI0 11 
VI0 C19 C12 C 0 1 Y N N 0.645  4.948  19.291 1.617  -2.339 -0.862 C19 VI0 12 
VI0 C20 C13 C 0 1 Y N N -0.068 6.575  17.823 3.207  -0.865 -0.078 C20 VI0 13 
VI0 C03 C14 C 0 1 Y N N 5.686  7.353  18.340 -0.324 1.623  0.458  C03 VI0 14 
VI0 N04 N1  N 0 1 N N N 3.345  7.105  18.218 0.244  -0.273 1.808  N04 VI0 15 
VI0 C08 C15 C 0 1 Y N N 6.780  6.509  18.253 0.389  1.318  -0.687 C08 VI0 16 
VI0 C09 C16 C 0 1 Y N N 2.139  6.501  18.397 1.137  -0.836 0.929  C09 VI0 17 
VI0 C12 C17 C 0 1 Y N N 4.984  7.402  22.689 -4.077 -0.101 -0.479 C12 VI0 18 
VI0 C14 C18 C 0 1 Y N N 7.959  6.960  17.702 0.876  2.334  -1.489 C14 VI0 19 
VI0 N16 N2  N 0 1 Y N N 1.167  7.136  17.713 2.384  -0.376 0.838  N16 VI0 20 
VI0 N21 N3  N 0 1 Y N N -0.371 5.534  18.601 2.833  -1.810 -0.928 N21 VI0 21 
VI0 N22 N4  N 0 1 N N N -1.059 7.098  17.076 4.498  -0.371 -0.151 N22 VI0 22 
VI0 H1  H1  H 0 1 N N N 4.614  5.692  18.706 -1.367 0.964  2.182  H1  VI0 23 
VI0 H23 H2  H 0 1 N N N 5.613  8.462  20.930 -3.180 1.441  0.671  H23 VI0 24 
VI0 H24 H3  H 0 1 N N N 4.904  9.337  17.902 -1.091 3.181  1.704  H24 VI0 25 
VI0 H27 H4  H 0 1 N N N 3.769  4.297  19.310 -0.676 -2.830 1.332  H27 VI0 26 
VI0 H26 H5  H 0 1 N N N 2.596  3.885  20.608 -0.710 -3.328 -0.362 H26 VI0 27 
VI0 H28 H6  H 0 1 N N N 3.147  4.599  22.688 -2.656 -3.068 -1.143 H28 VI0 28 
VI0 H30 H7  H 0 1 N N N 7.056  10.130 16.914 -0.206 4.990  0.287  H30 VI0 29 
VI0 H32 H8  H 0 1 N N N 4.236  6.165  24.275 -4.703 -1.812 -1.606 H32 VI0 30 
VI0 H33 H9  H 0 1 N N N 8.983  8.573  16.754 1.054  4.447  -1.758 H33 VI0 31 
VI0 H34 H10 H 0 1 N N N 0.421  4.092  19.911 1.314  -3.115 -1.549 H34 VI0 32 
VI0 H2  H11 H 0 1 N N N 3.194  8.078  18.391 0.360  -0.407 2.761  H2  VI0 33 
VI0 H25 H12 H 0 1 N N N 6.709  5.495  18.618 0.557  0.287  -0.960 H25 VI0 34 
VI0 H29 H13 H 0 1 N N N 5.471  8.093  23.361 -4.983 0.458  -0.661 H29 VI0 35 
VI0 H31 H14 H 0 1 N N N 8.814  6.302  17.658 1.433  2.096  -2.383 H31 VI0 36 
VI0 H35 H15 H 0 1 N N N -0.702 7.857  16.532 5.113  -0.718 -0.816 H35 VI0 37 
VI0 H36 H16 H 0 1 N N N -1.424 6.394  16.467 4.788  0.321  0.463  H36 VI0 38 
# 
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 
VI0 C01 C02 SING N N 1  
VI0 C01 C03 SING N N 2  
VI0 C01 N04 SING N N 3  
VI0 C02 C05 DOUB Y N 4  
VI0 C02 C06 SING Y N 5  
VI0 C03 C07 DOUB Y N 6  
VI0 C03 C08 SING Y N 7  
VI0 N04 C09 SING N N 8  
VI0 C05 C10 SING N N 9  
VI0 C05 C11 SING Y N 10 
VI0 C06 C12 DOUB Y N 11 
VI0 C07 C13 SING Y N 12 
VI0 C08 C14 DOUB Y N 13 
VI0 C09 C15 DOUB Y N 14 
VI0 C09 N16 SING Y N 15 
VI0 C10 C15 SING N N 16 
VI0 C11 C17 DOUB Y N 17 
VI0 C12 C17 SING Y N 18 
VI0 C13 C18 DOUB Y N 19 
VI0 C14 C18 SING Y N 20 
VI0 C15 C19 SING Y N 21 
VI0 N16 C20 DOUB Y N 22 
VI0 C19 N21 DOUB Y N 23 
VI0 C20 N21 SING Y N 24 
VI0 C20 N22 SING N N 25 
VI0 C01 H1  SING N N 26 
VI0 C06 H23 SING N N 27 
VI0 C07 H24 SING N N 28 
VI0 C10 H27 SING N N 29 
VI0 C10 H26 SING N N 30 
VI0 C11 H28 SING N N 31 
VI0 C13 H30 SING N N 32 
VI0 C17 H32 SING N N 33 
VI0 C18 H33 SING N N 34 
VI0 C19 H34 SING N N 35 
VI0 N04 H2  SING N N 36 
VI0 C08 H25 SING N N 37 
VI0 C12 H29 SING N N 38 
VI0 C14 H31 SING N N 39 
VI0 N22 H35 SING N N 40 
VI0 N22 H36 SING N N 41 
# 
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 
VI0 SMILES           ACDLabs              12.01 "Nc1nc2NC(c3ccccc3Cc2cn1)c1ccccc1"                                                                                                     
VI0 InChI            InChI                1.06  "InChI=1S/C18H16N4/c19-18-20-11-14-10-13-8-4-5-9-15(13)16(21-17(14)22-18)12-6-2-1-3-7-12/h1-9,11,16H,10H2,(H3,19,20,21,22)/t16-/m0/s1" 
VI0 InChIKey         InChI                1.06  CBDFYHHMMDZBDU-INIZCTEOSA-N                                                                                                            
VI0 SMILES_CANONICAL CACTVS               3.385 "Nc1ncc2Cc3ccccc3[C@@H](Nc2n1)c4ccccc4"                                                                                                
VI0 SMILES           CACTVS               3.385 "Nc1ncc2Cc3ccccc3[CH](Nc2n1)c4ccccc4"                                                                                                  
VI0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)[C@H]2c3ccccc3Cc4cnc(nc4N2)N"                                                                                               
VI0 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C2c3ccccc3Cc4cnc(nc4N2)N"                                                                                                   
# 
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 
VI0 "SYSTEMATIC NAME" ACDLabs              12.01 "(10S)-10-phenyl-10,11-dihydro-5H-pyrimido[4,5-c][2]benzazepin-2-amine"    
VI0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(6~{S})-6-phenyl-6,11-dihydro-5~{H}-pyrimido[4,5-c][2]benzazepin-3-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VI0 "Create component" 2023-05-09 RCSB 
VI0 "Initial release"  2023-06-14 RCSB 
# 
