data_7JQ # _chem_comp.id 7JQ _chem_comp.name "6-(4-fluorophenyl)quinazolin-8-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H9 F N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-02 _chem_comp.pdbx_modified_date 2017-11-17 _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 240.232 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7JQ _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 5P9Z _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 7JQ C4 C1 C 0 1 Y N N -0.363 13.209 25.901 2.011 -0.888 -0.004 C4 7JQ 1 7JQ C5 C2 C 0 1 Y N N 0.883 12.762 26.427 2.606 0.400 0.008 C5 7JQ 2 7JQ C7 C3 C 0 1 Y N N -0.403 14.463 25.211 0.615 -1.009 -0.003 C7 7JQ 3 7JQ C8 C4 C 0 1 Y N N 0.733 15.191 25.005 -0.166 0.134 0.003 C8 7JQ 4 7JQ C10 C5 C 0 1 Y N N 2.051 13.491 26.161 1.785 1.544 0.015 C10 7JQ 5 7JQ C13 C6 C 0 1 Y N N 1.514 17.518 24.589 -2.243 -1.245 -0.002 C13 7JQ 6 7JQ C15 C7 C 0 1 Y N N 0.603 18.846 22.875 -4.405 -0.210 -0.001 C15 7JQ 7 7JQ C17 C8 C 0 1 Y N N -0.182 16.638 23.227 -2.438 1.159 0.010 C17 7JQ 8 7JQ C1 C9 C 0 1 Y N N -0.098 10.901 27.251 4.677 -0.597 0.006 C1 7JQ 9 7JQ N2 N1 N 0 1 Y N N -1.401 11.224 26.879 4.159 -1.817 -0.004 N2 7JQ 10 7JQ C3 C10 C 0 1 Y N N -1.500 12.382 26.221 2.856 -2.013 -0.010 C3 7JQ 11 7JQ N6 N2 N 0 1 Y N N 1.009 11.574 27.095 3.941 0.488 0.013 N6 7JQ 12 7JQ C9 C11 C 0 1 Y N N 1.996 14.713 25.480 0.428 1.405 0.009 C9 7JQ 13 7JQ O11 O1 O 0 1 N N N 3.230 13.090 26.627 2.343 2.783 0.026 O11 7JQ 14 7JQ C12 C12 C 0 1 Y N N 0.679 16.484 24.268 -1.644 0.014 0.004 C12 7JQ 15 7JQ C14 C13 C 0 1 Y N N 1.517 18.713 23.898 -3.619 -1.352 -0.007 C14 7JQ 16 7JQ C16 C14 C 0 1 Y N N -0.216 17.839 22.508 -3.813 1.043 0.010 C16 7JQ 17 7JQ F18 F1 F 0 1 N N N 0.578 20.014 22.123 -5.751 -0.319 -0.007 F18 7JQ 18 7JQ H1 H1 H 0 1 N N N -1.348 14.839 24.847 0.152 -1.985 -0.007 H1 7JQ 19 7JQ H2 H2 H 0 1 N N N 2.198 17.395 25.416 -1.632 -2.135 -0.006 H2 7JQ 20 7JQ H3 H3 H 0 1 N N N -0.843 15.829 22.953 -1.978 2.136 0.014 H3 7JQ 21 7JQ H4 H4 H 0 1 N N N 0.013 9.947 27.744 5.752 -0.493 0.010 H4 7JQ 22 7JQ H5 H5 H 0 1 N N N -2.480 12.715 25.913 2.447 -3.013 -0.018 H5 7JQ 23 7JQ H6 H6 H 0 1 N N N 2.895 15.288 25.315 -0.197 2.285 0.013 H6 7JQ 24 7JQ H7 H7 H 0 1 N N N 3.130 12.253 27.065 2.507 3.148 -0.854 H7 7JQ 25 7JQ H8 H8 H 0 1 N N N 2.204 19.508 24.148 -4.084 -2.326 -0.016 H8 7JQ 26 7JQ H9 H9 H 0 1 N N N -0.889 17.957 21.671 -4.429 1.930 0.015 H9 7JQ 27 # 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 7JQ F18 C15 SING N N 1 7JQ C16 C15 DOUB Y N 2 7JQ C16 C17 SING Y N 3 7JQ C15 C14 SING Y N 4 7JQ C17 C12 DOUB Y N 5 7JQ C14 C13 DOUB Y N 6 7JQ C12 C13 SING Y N 7 7JQ C12 C8 SING N N 8 7JQ C8 C7 DOUB Y N 9 7JQ C8 C9 SING Y N 10 7JQ C7 C4 SING Y N 11 7JQ C9 C10 DOUB Y N 12 7JQ C4 C3 DOUB Y N 13 7JQ C4 C5 SING Y N 14 7JQ C10 C5 SING Y N 15 7JQ C10 O11 SING N N 16 7JQ C3 N2 SING Y N 17 7JQ C5 N6 DOUB Y N 18 7JQ N2 C1 DOUB Y N 19 7JQ N6 C1 SING Y N 20 7JQ C7 H1 SING N N 21 7JQ C13 H2 SING N N 22 7JQ C17 H3 SING N N 23 7JQ C1 H4 SING N N 24 7JQ C3 H5 SING N N 25 7JQ C9 H6 SING N N 26 7JQ O11 H7 SING N N 27 7JQ C14 H8 SING N N 28 7JQ C16 H9 SING N N 29 # 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 7JQ InChI InChI 1.03 "InChI=1S/C14H9FN2O/c15-12-3-1-9(2-4-12)10-5-11-7-16-8-17-14(11)13(18)6-10/h1-8,18H" 7JQ InChIKey InChI 1.03 QTUPQWZWXNDRNS-UHFFFAOYSA-N 7JQ SMILES_CANONICAL CACTVS 3.385 "Oc1cc(cc2cncnc12)c3ccc(F)cc3" 7JQ SMILES CACTVS 3.385 "Oc1cc(cc2cncnc12)c3ccc(F)cc3" 7JQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc3cncnc3c(c2)O)F" 7JQ SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc3cncnc3c(c2)O)F" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 7JQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-(4-fluorophenyl)quinazolin-8-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7JQ "Create component" 2016-11-02 RCSB 7JQ "Initial release" 2017-11-22 RCSB #