data_PWP # _chem_comp.id PWP _chem_comp.name "6-fluoroquinazolin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H5 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 2019-08-27 _chem_comp.pdbx_modified_date 2019-12-20 _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 164.137 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PWP _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 5QTR _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 PWP N1 N1 N 0 1 N N N -3.905 -0.055 3.171 2.630 0.359 -0.003 N1 PWP 1 PWP C4 C1 C 0 1 N N N -4.601 0.530 2.158 2.599 -1.000 -0.004 C4 PWP 2 PWP C5 C2 C 0 1 Y N N -2.182 3.039 4.342 -1.021 0.964 -0.001 C5 PWP 3 PWP C6 C3 C 0 1 Y N N -3.038 2.159 3.599 0.216 0.323 -0.004 C6 PWP 4 PWP C7 C4 C 0 1 N N N -3.124 0.773 3.864 1.480 1.074 0.000 C7 PWP 5 PWP N N2 N 0 1 N N N -4.653 1.799 1.763 1.499 -1.689 -0.001 N PWP 6 PWP C C5 C 0 1 Y N N -2.220 4.361 4.023 -2.177 0.209 -0.005 C PWP 7 PWP O O1 O 0 1 N N N -2.393 0.235 4.884 1.493 2.291 0.007 O PWP 8 PWP C1 C6 C 0 1 Y N N -3.096 4.862 3.019 -2.114 -1.179 0.007 C1 PWP 9 PWP C2 C7 C 0 1 Y N N -3.900 4.017 2.302 -0.900 -1.830 0.004 C2 PWP 10 PWP C3 C8 C 0 1 Y N N -3.865 2.621 2.554 0.283 -1.088 0.002 C3 PWP 11 PWP F F1 F 0 1 N N N -1.394 5.245 4.585 -3.379 0.826 -0.003 F PWP 12 PWP H1 H1 H 0 1 N N N -3.974 -1.031 3.379 3.483 0.821 -0.000 H1 PWP 13 PWP H2 H2 H 0 1 N N N -5.211 -0.148 1.580 3.538 -1.533 -0.006 H2 PWP 14 PWP H3 H3 H 0 1 N N N -1.534 2.667 5.122 -1.075 2.042 0.004 H3 PWP 15 PWP H4 H4 H 0 1 N N N -3.127 5.923 2.820 -3.027 -1.755 0.004 H4 PWP 16 PWP H5 H5 H 0 1 N N N -4.561 4.413 1.545 -0.863 -2.909 0.004 H5 PWP 17 # # 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 PWP N C4 DOUB N N 1 PWP N C3 SING N N 2 PWP C4 N1 SING N N 3 PWP C2 C3 DOUB Y N 4 PWP C2 C1 SING Y N 5 PWP C3 C6 SING Y N 6 PWP C1 C DOUB Y N 7 PWP N1 C7 SING N N 8 PWP C6 C7 SING N N 9 PWP C6 C5 DOUB Y N 10 PWP C7 O DOUB N N 11 PWP C C5 SING Y N 12 PWP C F SING N N 13 PWP N1 H1 SING N N 14 PWP C4 H2 SING N N 15 PWP C5 H3 SING N N 16 PWP C1 H4 SING N N 17 PWP C2 H5 SING N N 18 # # 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 PWP SMILES ACDLabs 12.01 "N2C(c1cc(F)ccc1N=C2)=O" PWP InChI InChI 1.03 "InChI=1S/C8H5FN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)" PWP InChIKey InChI 1.03 WCSMZAHKVXOYLH-UHFFFAOYSA-N PWP SMILES_CANONICAL CACTVS 3.385 "Fc1ccc2N=CNC(=O)c2c1" PWP SMILES CACTVS 3.385 "Fc1ccc2N=CNC(=O)c2c1" PWP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1F)C(=O)NC=N2" PWP SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1F)C(=O)NC=N2" # # 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 PWP "SYSTEMATIC NAME" ACDLabs 12.01 "6-fluoroquinazolin-4(3H)-one" PWP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-fluoranyl-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 PWP "Create component" 2019-08-27 RCSB PWP "Initial release" 2019-12-25 RCSB ##