data_JBQ # _chem_comp.id JBQ _chem_comp.name "5-fluoranyl-3,4-dihydroquinazolin-4-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 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 2019-02-13 _chem_comp.pdbx_modified_date 2020-02-21 _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 166.152 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JBQ _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 6QOP _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 JBQ C10 C1 C 0 1 N N S -18.929 -19.024 12.172 1.151 -1.053 0.185 C10 JBQ 1 JBQ F01 F1 F 0 1 N N N -21.361 -20.556 11.917 -1.462 -2.130 0.306 F01 JBQ 2 JBQ C02 C2 C 0 1 Y N N -21.422 -19.238 12.079 -1.347 -0.794 0.141 C02 JBQ 3 JBQ C03 C3 C 0 1 Y N N -22.673 -18.642 12.113 -2.483 -0.007 0.033 C03 JBQ 4 JBQ C04 C4 C 0 1 Y N N -22.751 -17.264 12.279 -2.368 1.361 -0.138 C04 JBQ 5 JBQ C05 C5 C 0 1 Y N N -21.609 -16.480 12.398 -1.123 1.953 -0.195 C05 JBQ 6 JBQ C06 C6 C 0 1 Y N N -20.325 -17.096 12.365 0.025 1.170 -0.077 C06 JBQ 7 JBQ N07 N1 N 0 1 N N N -19.166 -16.337 12.492 1.267 1.746 -0.125 N07 JBQ 8 JBQ C08 C7 C 0 1 N N N -17.946 -16.913 12.454 2.331 1.088 0.225 C08 JBQ 9 JBQ N09 N2 N 0 1 N N N -17.829 -18.250 12.295 2.232 -0.196 0.696 N09 JBQ 10 JBQ O11 O1 O 0 1 N N N -18.798 -20.401 11.999 1.502 -1.558 -1.105 O11 JBQ 11 JBQ C12 C8 C 0 1 Y N N -20.234 -18.445 12.205 -0.098 -0.211 0.082 C12 JBQ 12 JBQ H1 H1 H 0 1 N N N -23.569 -19.236 12.013 -3.461 -0.463 0.081 H1 JBQ 13 JBQ H2 H2 H 0 1 N N N -23.721 -16.791 12.316 -3.257 1.968 -0.227 H2 JBQ 14 JBQ H3 H3 H 0 1 N N N -21.695 -15.410 12.515 -1.038 3.021 -0.332 H3 JBQ 15 JBQ H4 H4 H 0 1 N N N -17.060 -16.303 12.551 3.301 1.556 0.144 H4 JBQ 16 JBQ H5 H5 H 0 1 N N N -16.922 -18.669 12.268 2.862 -0.532 1.353 H5 JBQ 17 JBQ H7 H7 H 0 1 N N N -17.877 -20.634 11.998 2.297 -2.108 -1.109 H7 JBQ 18 JBQ H6 H6 H 0 1 N N N -18.959 -19.161 13.263 0.981 -1.882 0.873 H6 JBQ 19 # # 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 JBQ F01 C02 SING N N 1 JBQ O11 C10 SING N N 2 JBQ C02 C03 DOUB Y N 3 JBQ C02 C12 SING Y N 4 JBQ C03 C04 SING Y N 5 JBQ C10 C12 SING N N 6 JBQ C10 N09 SING N N 7 JBQ C12 C06 DOUB Y N 8 JBQ C04 C05 DOUB Y N 9 JBQ N09 C08 SING N N 10 JBQ C06 C05 SING Y N 11 JBQ C06 N07 SING N N 12 JBQ C08 N07 DOUB N N 13 JBQ C03 H1 SING N N 14 JBQ C04 H2 SING N N 15 JBQ C05 H3 SING N N 16 JBQ C08 H4 SING N N 17 JBQ N09 H5 SING N N 18 JBQ O11 H7 SING N N 19 JBQ C10 H6 SING N N 20 # # 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 JBQ InChI InChI 1.03 "InChI=1S/C8H7FN2O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h1-4,8,12H,(H,10,11)/t8-/m0/s1" JBQ InChIKey InChI 1.03 VBPXEKJPOHSJCA-QMMMGPOBSA-N JBQ SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1NC=Nc2cccc(F)c12" JBQ SMILES CACTVS 3.385 "O[CH]1NC=Nc2cccc(F)c12" JBQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)F)C(NC=N2)O" JBQ SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)F)C(NC=N2)O" # _pdbx_chem_comp_identifier.comp_id JBQ _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 "5-fluoranyl-3,4-dihydroquinazolin-4-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 JBQ "Create component" 2019-02-13 RCSB JBQ "Initial release" 2020-02-26 RCSB ##