data_A1I1V
# 
_chem_comp.id                                    A1I1V 
_chem_comp.name                                  2-amino-6-chloro-3-phenyl-1H-quinolin-4-one 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H11 Cl N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2-azanyl-6-chloranyl-3-phenyl-1H-quinolin-4-one 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-13 
_chem_comp.pdbx_modified_date                    2025-12-12 
_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                        270.714 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I1V 
_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        9IAF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1I1V C4  C1  C  0 1 Y N N N N N 4.130 3.090 5.791  3.769  -1.047 0.060  C4  A1I1V 1  
A1I1V C14 C2  C  0 1 Y N N N N N 6.911 3.412 13.978 -4.751 0.354  -1.096 C14 A1I1V 2  
A1I1V C5  C3  C  0 1 Y N N N N N 3.119 3.609 6.596  3.606  0.329  -0.040 C5  A1I1V 3  
A1I1V C6  C4  C  0 1 Y N N N N N 3.353 3.985 7.898  2.342  0.879  -0.074 C6  A1I1V 4  
A1I1V C11 C5  C  0 1 Y N N N N N 7.305 5.382 12.071 -3.098 0.997  1.036  C11 A1I1V 5  
A1I1V C7  C6  C  0 1 Y N N N N N 4.640 3.817 8.437  1.225  0.046  -0.008 C7  A1I1V 6  
A1I1V C8  C7  C  0 1 N N N N N N 4.936 4.156 9.839  -0.140 0.600  -0.043 C8  A1I1V 7  
A1I1V C9  C8  C  0 1 N N N N N N 6.332 3.891 10.286 -1.226 -0.304 0.028  C9  A1I1V 8  
A1I1V C10 C9  C  0 1 Y N N N N N 6.739 4.164 11.688 -2.618 0.201  -0.004 C10 A1I1V 9  
A1I1V C12 C10 C  0 1 Y N N N N N 7.693 5.603 13.384 -4.394 1.468  0.999  C12 A1I1V 10 
A1I1V C13 C11 C  0 1 Y N N N N N 7.498 4.617 14.329 -5.221 1.143  -0.062 C13 A1I1V 11 
A1I1V N1  N1  N  0 1 N N N N N N 8.578 3.102 9.723  -2.041 -2.532 0.194  N1  A1I1V 12 
A1I1V N2  N2  N  0 1 N N N N N N 6.918 3.054 8.103  0.282  -2.167 0.158  N2  A1I1V 13 
A1I1V C3  C12 C  0 1 Y N N N N N 5.387 2.937 6.300  2.674  -1.881 0.126  C3  A1I1V 14 
A1I1V C1  C13 C  0 1 N N N N N N 7.301 3.334 9.380  -0.980 -1.667 0.126  C1  A1I1V 15 
A1I1V C2  C14 C  0 1 Y N N N N N 5.661 3.328 7.602  1.390  -1.345 0.093  C2  A1I1V 16 
A1I1V CL1 CL1 CL 0 0 N N N N N N 1.537 3.735 5.864  5.000  1.360  -0.121 CL1 A1I1V 17 
A1I1V O1  O1  O  0 1 N N N N N N 4.052 4.606 10.615 -0.329 1.803  -0.129 O1  A1I1V 18 
A1I1V C15 C15 C  0 1 Y N N N N N 6.528 3.181 12.661 -3.455 -0.119 -1.073 C15 A1I1V 19 
A1I1V H1  H1  H  0 1 N N N N N N 3.920 2.810 4.769  4.764  -1.467 0.082  H1  A1I1V 20 
A1I1V H2  H2  H  0 1 N N N N N N 6.751 2.651 14.728 -5.401 0.104  -1.921 H2  A1I1V 21 
A1I1V H3  H3  H  0 1 N N N N N N 2.559 4.404 8.498  2.218  1.949  -0.151 H3  A1I1V 22 
A1I1V H4  H4  H  0 1 N N N N N N 7.442 6.161 11.336 -2.454 1.251  1.865  H4  A1I1V 23 
A1I1V H6  H6  H  0 1 N N N N N N 8.146 6.542 13.665 -4.767 2.085  1.803  H6  A1I1V 24 
A1I1V H7  H7  H  0 1 N N N N N N 7.805 4.786 15.351 -6.238 1.508  -0.083 H7  A1I1V 25 
A1I1V H8  H8  H  0 1 N N N N N N 8.717 3.351 10.681 -1.885 -3.487 0.264  H8  A1I1V 26 
A1I1V H9  H9  H  0 1 N N N N N N 8.786 2.132 9.597  -2.948 -2.189 0.173  H9  A1I1V 27 
A1I1V H10 H10 H  0 1 N N N N N N 6.169 2.511 5.688  2.813  -2.949 0.203  H10 A1I1V 28 
A1I1V H11 H11 H  0 1 N N N N N N 6.068 2.243 12.389 -3.089 -0.735 -1.881 H11 A1I1V 29 
A1I1V H5  H5  H  0 1 N N N N N N 7.585 2.626 7.494  0.409  -3.126 0.228  H5  A1I1V 30 
# 
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 
A1I1V C4  C3  DOUB Y N 1  
A1I1V C4  C5  SING Y N 2  
A1I1V CL1 C5  SING N N 3  
A1I1V C3  C2  SING Y N 4  
A1I1V C5  C6  DOUB Y N 5  
A1I1V C2  N2  SING N N 6  
A1I1V C2  C7  DOUB Y N 7  
A1I1V C6  C7  SING Y N 8  
A1I1V N2  C1  SING N N 9  
A1I1V C7  C8  SING N N 10 
A1I1V C1  N1  SING N N 11 
A1I1V C1  C9  DOUB N N 12 
A1I1V C8  C9  SING N N 13 
A1I1V C8  O1  DOUB N N 14 
A1I1V C9  C10 SING N N 15 
A1I1V C10 C11 DOUB Y N 16 
A1I1V C10 C15 SING Y N 17 
A1I1V C11 C12 SING Y N 18 
A1I1V C15 C14 DOUB Y N 19 
A1I1V C12 C13 DOUB Y N 20 
A1I1V C14 C13 SING Y N 21 
A1I1V C4  H1  SING N N 22 
A1I1V C14 H2  SING N N 23 
A1I1V C6  H3  SING N N 24 
A1I1V C11 H4  SING N N 25 
A1I1V C12 H6  SING N N 26 
A1I1V C13 H7  SING N N 27 
A1I1V N1  H8  SING N N 28 
A1I1V N1  H9  SING N N 29 
A1I1V C3  H10 SING N N 30 
A1I1V C15 H11 SING N N 31 
A1I1V N2  H5  SING N N 32 
# 
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 
A1I1V InChI            InChI                1.06  "InChI=1S/C15H11ClN2O/c16-10-6-7-12-11(8-10)14(19)13(15(17)18-12)9-4-2-1-3-5-9/h1-8H,(H3,17,18,19)" 
A1I1V InChIKey         InChI                1.06  BQEKTAOKRNWDNE-UHFFFAOYSA-N                                                                         
A1I1V SMILES_CANONICAL CACTVS               3.385 "NC1=C(C(=O)c2cc(Cl)ccc2N1)c3ccccc3"                                                                
A1I1V SMILES           CACTVS               3.385 "NC1=C(C(=O)c2cc(Cl)ccc2N1)c3ccccc3"                                                                
A1I1V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C2=C(Nc3ccc(cc3C2=O)Cl)N"                                                                
A1I1V SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C2=C(Nc3ccc(cc3C2=O)Cl)N"                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1I1V 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2-azanyl-6-chloranyl-3-phenyl-1~{H}-quinolin-4-one" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1I1V 
_pdbx_chem_comp_synonyms.name         2-azanyl-6-chloranyl-3-phenyl-1H-quinolin-4-one 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I1V "Create component"     2025-02-13 PDBE 
A1I1V "Modify aromatic_flag" 2025-02-26 PDBE 
A1I1V "Modify name"          2025-02-26 PDBE 
A1I1V "Initial release"      2025-12-17 RCSB 
# 
