data_7JF # _chem_comp.id 7JF _chem_comp.name "7-fluoranyl-5,6-bis(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H11 F3 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "7-fluoro-5,6-bis(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 2021-03-13 _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 368.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7JF _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 5P9O _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 7JF C10 C1 C 0 1 Y N N -4.060 16.370 24.122 -1.904 -3.448 0.097 C10 7JF 1 7JF C15 C2 C 0 1 Y N N 0.859 12.764 26.563 2.986 0.808 -0.004 C15 7JF 2 7JF C17 C3 C 0 1 N N N -1.562 12.416 26.501 2.710 -1.644 0.067 C17 7JF 3 7JF C22 C4 C 0 1 Y N N 0.114 16.547 23.139 -1.877 2.051 1.012 C22 7JF 4 7JF C24 C5 C 0 1 Y N N 0.638 18.878 23.027 -3.992 1.810 -0.088 C24 7JF 5 7JF C26 C6 C 0 1 Y N N 1.141 17.640 24.992 -2.009 0.978 -1.145 C26 7JF 6 7JF C01 C7 C 0 1 Y N N 1.859 14.688 25.602 1.083 2.288 -0.070 C01 7JF 7 7JF C02 C8 C 0 1 Y N N 0.661 15.189 25.159 0.214 1.192 -0.039 C02 7JF 8 7JF C03 C9 C 0 1 Y N N -0.506 14.445 25.402 0.726 -0.111 0.004 C03 7JF 9 7JF C04 C10 C 0 1 Y N N 2.029 13.487 26.287 2.453 2.104 -0.053 C04 7JF 10 7JF O05 O1 O 0 1 N N N 3.190 13.038 26.757 3.283 3.180 -0.083 O05 7JF 11 7JF F06 F1 F 0 1 N N N 3.007 15.369 25.384 0.578 3.540 -0.117 F06 7JF 12 7JF C07 C11 C 0 1 Y N N -1.795 15.030 24.954 -0.190 -1.273 0.036 C07 7JF 13 7JF C08 C12 C 0 1 Y N N -2.498 14.592 23.859 -1.029 -1.473 1.133 C08 7JF 14 7JF C09 C13 C 0 1 Y N N -3.637 15.258 23.452 -1.880 -2.558 1.158 C09 7JF 15 7JF C11 C14 C 0 1 Y N N -3.377 16.848 25.239 -1.073 -3.254 -0.995 C11 7JF 16 7JF C12 C15 C 0 1 Y N N -2.283 16.158 25.628 -0.218 -2.173 -1.030 C12 7JF 17 7JF F13 F2 F 0 1 N N N -5.154 17.066 23.697 -2.736 -4.513 0.129 F13 7JF 18 7JF C14 C16 C 0 1 Y N N 0.633 16.467 24.420 -1.251 1.411 -0.058 C14 7JF 19 7JF C16 C17 C 0 1 Y N N -0.414 13.194 26.105 2.116 -0.303 0.022 C16 7JF 20 7JF N18 N1 N 0 1 N N N -1.266 11.274 27.184 4.061 -1.728 0.080 N18 7JF 21 7JF C19 C18 C 0 1 N N N -0.031 10.882 27.557 4.823 -0.603 0.058 C19 7JF 22 7JF N20 N2 N 0 1 N N N 1.026 11.605 27.308 4.325 0.595 0.014 N20 7JF 23 7JF O21 O2 O 0 1 N N N -2.745 12.697 26.303 2.015 -2.644 0.086 O21 7JF 24 7JF C23 C19 C 0 1 Y N N 0.129 17.721 22.455 -3.242 2.247 0.992 C23 7JF 25 7JF C25 C20 C 0 1 Y N N 1.140 18.852 24.296 -3.375 1.174 -1.153 C25 7JF 26 7JF F27 F3 F 0 1 N N N 0.630 20.029 22.347 -5.329 1.999 -0.100 F27 7JF 27 7JF H1 H1 H 0 1 N N N -0.308 15.666 22.678 -1.294 2.388 1.856 H1 7JF 28 7JF H2 H2 H 0 1 N N N 1.543 17.607 25.994 -1.529 0.482 -1.976 H2 7JF 29 7JF H3 H3 H 0 1 N N N 3.056 12.201 27.185 3.517 3.521 0.791 H3 7JF 30 7JF H4 H4 H 0 1 N N N -2.159 13.723 23.314 -1.012 -0.780 1.961 H4 7JF 31 7JF H5 H5 H 0 1 N N N -4.195 14.898 22.601 -2.530 -2.714 2.007 H5 7JF 32 7JF H6 H6 H 0 1 N N N -3.707 17.729 25.769 -1.095 -3.951 -1.820 H6 7JF 33 7JF H7 H7 H 0 1 N N N -1.755 16.494 26.508 0.429 -2.022 -1.882 H7 7JF 34 7JF H8 H8 H 0 1 N N N -2.029 10.676 27.429 4.488 -2.598 0.110 H8 7JF 35 7JF H9 H9 H 0 1 N N N 0.087 9.943 28.077 5.898 -0.711 0.070 H9 7JF 36 7JF H10 H10 H 0 1 N N N -0.262 17.754 21.449 -3.727 2.742 1.820 H10 7JF 37 7JF H11 H11 H 0 1 N N N 1.529 19.750 24.753 -3.963 0.834 -1.993 H11 7JF 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 7JF F27 C24 SING N N 1 7JF C23 C24 DOUB Y N 2 7JF C23 C22 SING Y N 3 7JF C24 C25 SING Y N 4 7JF C22 C14 DOUB Y N 5 7JF C09 C08 DOUB Y N 6 7JF C09 C10 SING Y N 7 7JF F13 C10 SING N N 8 7JF C08 C07 SING Y N 9 7JF C10 C11 DOUB Y N 10 7JF C25 C26 DOUB Y N 11 7JF C14 C26 SING Y N 12 7JF C14 C02 SING N N 13 7JF C07 C03 SING N N 14 7JF C07 C12 DOUB Y N 15 7JF C02 C03 DOUB Y N 16 7JF C02 C01 SING Y N 17 7JF C11 C12 SING Y N 18 7JF F06 C01 SING N N 19 7JF C03 C16 SING Y N 20 7JF C01 C04 DOUB Y N 21 7JF C16 C17 SING N N 22 7JF C16 C15 DOUB Y N 23 7JF C04 C15 SING Y N 24 7JF C04 O05 SING N N 25 7JF O21 C17 DOUB N N 26 7JF C17 N18 SING N N 27 7JF C15 N20 SING N N 28 7JF N18 C19 SING N N 29 7JF N20 C19 DOUB N N 30 7JF C22 H1 SING N N 31 7JF C26 H2 SING N N 32 7JF O05 H3 SING N N 33 7JF C08 H4 SING N N 34 7JF C09 H5 SING N N 35 7JF C11 H6 SING N N 36 7JF C12 H7 SING N N 37 7JF N18 H8 SING N N 38 7JF C19 H9 SING N N 39 7JF C23 H10 SING N N 40 7JF C25 H11 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 7JF InChI InChI 1.03 "InChI=1S/C20H11F3N2O2/c21-12-5-1-10(2-6-12)14-15(11-3-7-13(22)8-4-11)17(23)19(26)18-16(14)20(27)25-9-24-18/h1-9,26H,(H,24,25,27)" 7JF InChIKey InChI 1.03 TXLMFDIODMWHDL-UHFFFAOYSA-N 7JF SMILES_CANONICAL CACTVS 3.385 "Oc1c(F)c(c2ccc(F)cc2)c(c3ccc(F)cc3)c4C(=O)NC=Nc14" 7JF SMILES CACTVS 3.385 "Oc1c(F)c(c2ccc(F)cc2)c(c3ccc(F)cc3)c4C(=O)NC=Nc14" 7JF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2c(c(c(c3c2C(=O)NC=N3)O)F)c4ccc(cc4)F)F" 7JF SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2c(c(c(c3c2C(=O)NC=N3)O)F)c4ccc(cc4)F)F" # _pdbx_chem_comp_identifier.comp_id 7JF _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 "7-fluoranyl-5,6-bis(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 7JF "Create component" 2016-11-02 RCSB 7JF "Initial release" 2017-11-22 RCSB 7JF "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7JF _pdbx_chem_comp_synonyms.name "7-fluoro-5,6-bis(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##