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 #