data_7JJ # _chem_comp.id 7JJ _chem_comp.name "5-chloranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H8 Cl F N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-chloro-6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-02 _chem_comp.pdbx_modified_date 2020-06-17 _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 290.677 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7JJ _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 5P9R _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 7JJ C4 C1 C 0 1 Y N N 40.944 -40.496 2.811 -0.510 -0.496 -0.028 C4 7JJ 1 7JJ C5 C2 C 0 1 Y N N 41.980 -40.782 0.635 -0.196 1.897 0.141 C5 7JJ 2 7JJ C7 C3 C 0 1 Y N N 41.724 -39.975 1.743 0.334 0.606 0.050 C7 7JJ 3 7JJ C10 C4 C 0 1 Y N N 41.736 -36.199 1.565 3.967 0.967 -0.845 C10 7JJ 4 7JJ C13 C5 C 0 1 Y N N 42.243 -38.590 1.675 1.805 0.411 0.037 C13 7JJ 5 7JJ C15 C6 C 0 1 Y N N 44.039 -36.973 1.455 3.762 -0.698 0.875 C15 7JJ 6 7JJ C17 C7 C 0 1 N N N 39.560 -44.452 2.525 -4.578 0.141 -0.000 C17 7JJ 7 7JJ C1 C8 C 0 1 Y N N 40.746 -42.642 1.664 -2.426 0.998 0.072 C1 7JJ 8 7JJ C2 C9 C 0 1 Y N N 40.462 -41.821 2.778 -1.890 -0.306 -0.020 C2 7JJ 9 7JJ C3 C10 C 0 1 Y N N 41.498 -42.097 0.600 -1.560 2.097 0.156 C3 7JJ 10 7JJ O6 O1 O 0 1 N N N 41.812 -42.824 -0.493 -2.063 3.357 0.245 O6 7JJ 11 7JJ CL8 CL1 CL 0 0 N N N 40.628 -39.534 4.171 0.150 -2.098 -0.142 CL8 7JJ 12 7JJ C9 C11 C 0 1 Y N N 41.323 -37.527 1.658 2.600 1.151 -0.836 C9 7JJ 13 7JJ C11 C12 C 0 1 Y N N 43.108 -35.927 1.464 4.549 0.044 0.009 C11 7JJ 14 7JJ C12 C13 C 0 1 Y N N 43.606 -38.301 1.551 2.395 -0.512 0.898 C12 7JJ 15 7JJ F14 F1 F 0 1 N N N 43.547 -34.644 1.349 5.889 -0.133 -0.003 F14 7JJ 16 7JJ N16 N1 N 0 1 N N N 40.303 -43.973 1.547 -3.773 1.156 0.077 N16 7JJ 17 7JJ N18 N2 N 0 1 N N N 39.198 -43.752 3.661 -4.151 -1.147 -0.092 N18 7JJ 18 7JJ C19 C14 C 0 1 N N N 39.643 -42.426 3.866 -2.829 -1.434 -0.106 C19 7JJ 19 7JJ O20 O2 O 0 1 N N N 39.252 -41.886 4.913 -2.432 -2.582 -0.188 O20 7JJ 20 7JJ H1 H1 H 0 1 N N N 42.550 -40.393 -0.196 0.470 2.745 0.201 H1 7JJ 21 7JJ H2 H2 H 0 1 N N N 41.014 -35.396 1.571 4.584 1.540 -1.521 H2 7JJ 22 7JJ H3 H3 H 0 1 N N N 45.094 -36.755 1.374 4.220 -1.416 1.538 H3 7JJ 23 7JJ H4 H4 H 0 1 N N N 39.207 -45.469 2.432 -5.642 0.329 0.009 H4 7JJ 24 7JJ H5 H5 H 0 1 N N N 41.438 -43.694 -0.414 -2.208 3.784 -0.610 H5 7JJ 25 7JJ H6 H6 H 0 1 N N N 40.267 -37.745 1.719 2.147 1.868 -1.505 H6 7JJ 26 7JJ H7 H7 H 0 1 N N N 44.327 -39.105 1.529 1.782 -1.091 1.573 H7 7JJ 27 7JJ H8 H8 H 0 1 N N N 38.615 -44.189 4.346 -4.800 -1.866 -0.147 H8 7JJ 28 # # 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 7JJ O6 C3 SING N N 1 7JJ C3 C5 DOUB Y N 2 7JJ C3 C1 SING Y N 3 7JJ C5 C7 SING Y N 4 7JJ F14 C11 SING N N 5 7JJ C15 C11 DOUB Y N 6 7JJ C15 C12 SING Y N 7 7JJ C11 C10 SING Y N 8 7JJ N16 C1 SING N N 9 7JJ N16 C17 DOUB N N 10 7JJ C12 C13 DOUB Y N 11 7JJ C10 C9 DOUB Y N 12 7JJ C9 C13 SING Y N 13 7JJ C1 C2 DOUB Y N 14 7JJ C13 C7 SING N N 15 7JJ C7 C4 DOUB Y N 16 7JJ C17 N18 SING N N 17 7JJ C2 C4 SING Y N 18 7JJ C2 C19 SING N N 19 7JJ C4 CL8 SING N N 20 7JJ N18 C19 SING N N 21 7JJ C19 O20 DOUB N N 22 7JJ C5 H1 SING N N 23 7JJ C10 H2 SING N N 24 7JJ C15 H3 SING N N 25 7JJ C17 H4 SING N N 26 7JJ O6 H5 SING N N 27 7JJ C9 H6 SING N N 28 7JJ C12 H7 SING N N 29 7JJ N18 H8 SING N N 30 # # 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 7JJ InChI InChI 1.03 "InChI=1S/C14H8ClFN2O2/c15-12-9(7-1-3-8(16)4-2-7)5-10(19)13-11(12)14(20)18-6-17-13/h1-6,19H,(H,17,18,20)" 7JJ InChIKey InChI 1.03 ZRBUMFCLSOEMBA-UHFFFAOYSA-N 7JJ SMILES_CANONICAL CACTVS 3.385 "Oc1cc(c(Cl)c2C(=O)NC=Nc12)c3ccc(F)cc3" 7JJ SMILES CACTVS 3.385 "Oc1cc(c(Cl)c2C(=O)NC=Nc12)c3ccc(F)cc3" 7JJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc(c3c(c2Cl)C(=O)NC=N3)O)F" 7JJ SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc(c3c(c2Cl)C(=O)NC=N3)O)F" # _pdbx_chem_comp_identifier.comp_id 7JJ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "5-chloranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7JJ "Create component" 2016-11-02 RCSB 7JJ "Initial release" 2017-11-22 RCSB 7JJ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7JJ _pdbx_chem_comp_synonyms.name "5-chloro-6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##