data_7JD # _chem_comp.id 7JD _chem_comp.name "6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H9 F N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "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 2021-03-01 _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 256.232 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7JD _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 5P9T _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 7JD C4 C1 C 0 1 Y N N 2.125 13.455 26.293 1.521 1.833 0.009 C4 7JD 1 7JD C5 C2 C 0 1 Y N N 0.698 16.398 24.359 -1.826 0.109 0.006 C5 7JD 2 7JD C6 C3 C 0 1 Y N N 1.486 17.512 24.694 -2.689 1.204 0.020 C6 7JD 3 7JD C7 C4 C 0 1 Y N N 1.441 18.681 23.954 -4.054 1.004 0.016 C7 7JD 4 7JD C8 C5 C 0 1 Y N N 0.613 18.761 22.893 -4.568 -0.283 -0.001 C8 7JD 5 7JD C10 C6 C 0 1 Y N N -0.204 16.580 23.290 -2.348 -1.183 -0.017 C10 7JD 6 7JD C13 C7 C 0 1 Y N N -0.297 13.225 26.133 1.873 -0.573 0.001 C13 7JD 7 7JD C1 C8 C 0 1 Y N N -0.402 14.458 25.387 0.496 -0.777 -0.003 C1 7JD 8 7JD C2 C9 C 0 1 Y N N 0.773 15.146 25.131 -0.358 0.319 0.010 C2 7JD 9 7JD C3 C10 C 0 1 Y N N 2.074 14.628 25.574 0.159 1.619 0.010 C3 7JD 10 7JD C9 C11 C 0 1 Y N N -0.267 17.718 22.532 -3.714 -1.374 -0.015 C9 7JD 11 7JD F11 F1 F 0 1 N N N 0.561 19.904 22.176 -5.905 -0.474 -0.004 F11 7JD 12 7JD O12 O1 O 0 1 N N N 3.284 13.000 26.726 2.012 3.100 0.015 O12 7JD 13 7JD C14 C12 C 0 1 Y N N 0.952 12.770 26.553 2.398 0.738 0.007 C14 7JD 14 7JD N15 N1 N 0 1 N N N 1.072 11.565 27.285 3.743 0.908 0.011 N15 7JD 15 7JD C16 C13 C 0 1 N N N -0.042 10.874 27.519 4.558 -0.102 0.009 C16 7JD 16 7JD N17 N2 N 0 1 N N N -1.274 11.272 27.157 4.143 -1.397 0.003 N17 7JD 17 7JD C18 C14 C 0 1 N N N -1.508 12.449 26.447 2.823 -1.697 -0.002 C18 7JD 18 7JD O19 O2 O 0 1 N N N -2.660 12.787 26.245 2.437 -2.851 -0.007 O19 7JD 19 7JD H1 H1 H 0 1 N N N 2.143 17.455 25.550 -2.289 2.207 0.033 H1 7JD 20 7JD H2 H2 H 0 1 N N N 2.063 19.521 24.224 -4.723 1.852 0.027 H2 7JD 21 7JD H3 H3 H 0 1 N N N -0.884 15.775 23.056 -1.683 -2.035 -0.028 H3 7JD 22 7JD H4 H4 H 0 1 N N N -1.357 14.828 25.043 0.095 -1.779 -0.008 H4 7JD 23 7JD H5 H5 H 0 1 N N N 2.982 15.162 25.338 -0.515 2.462 0.012 H5 7JD 24 7JD H6 H6 H 0 1 N N N -0.953 17.813 21.703 -4.119 -2.375 -0.028 H6 7JD 25 7JD H7 H7 H 0 1 N N N 3.149 12.188 27.201 2.156 3.470 -0.866 H7 7JD 26 7JD H8 H8 H 0 1 N N N 0.051 9.930 28.035 5.620 0.095 0.013 H8 7JD 27 7JD H9 H9 H 0 1 N N N -2.055 10.700 27.407 4.798 -2.112 0.001 H9 7JD 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 7JD F11 C8 SING N N 1 7JD C9 C8 DOUB Y N 2 7JD C9 C10 SING Y N 3 7JD C8 C7 SING Y N 4 7JD C10 C5 DOUB Y N 5 7JD C7 C6 DOUB Y N 6 7JD C5 C6 SING Y N 7 7JD C5 C2 SING N N 8 7JD C2 C1 DOUB Y N 9 7JD C2 C3 SING Y N 10 7JD C1 C13 SING Y N 11 7JD C3 C4 DOUB Y N 12 7JD C13 C18 SING N N 13 7JD C13 C14 DOUB Y N 14 7JD O19 C18 DOUB N N 15 7JD C4 C14 SING Y N 16 7JD C4 O12 SING N N 17 7JD C18 N17 SING N N 18 7JD C14 N15 SING N N 19 7JD N17 C16 SING N N 20 7JD N15 C16 DOUB N N 21 7JD C6 H1 SING N N 22 7JD C7 H2 SING N N 23 7JD C10 H3 SING N N 24 7JD C1 H4 SING N N 25 7JD C3 H5 SING N N 26 7JD C9 H6 SING N N 27 7JD O12 H7 SING N N 28 7JD C16 H8 SING N N 29 7JD N17 H9 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 7JD InChI InChI 1.03 "InChI=1S/C14H9FN2O2/c15-10-3-1-8(2-4-10)9-5-11-13(12(18)6-9)16-7-17-14(11)19/h1-7,18H,(H,16,17,19)" 7JD InChIKey InChI 1.03 MVFBYXBGOWGDLX-UHFFFAOYSA-N 7JD SMILES_CANONICAL CACTVS 3.385 "Oc1cc(cc2C(=O)NC=Nc12)c3ccc(F)cc3" 7JD SMILES CACTVS 3.385 "Oc1cc(cc2C(=O)NC=Nc12)c3ccc(F)cc3" 7JD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc3c(c(c2)O)N=CNC3=O)F" 7JD SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc3c(c(c2)O)N=CNC3=O)F" # _pdbx_chem_comp_identifier.comp_id 7JD _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 "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 7JD "Create component" 2016-11-02 RCSB 7JD "Initial release" 2017-11-22 RCSB 7JD "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7JD _pdbx_chem_comp_synonyms.name "6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##