data_PWM # _chem_comp.id PWM _chem_comp.name "5-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 PWM _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 5QTQ _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 PWM N1 N1 N 0 1 N N N -3.844 0.063 3.211 2.374 0.234 -0.007 N1 PWM 1 PWM C4 C1 C 0 1 Y N N -3.849 2.789 2.578 0.052 -1.252 0.004 C4 PWM 2 PWM C5 C2 C 0 1 N N N -4.550 0.637 2.169 2.366 -1.125 -0.002 C5 PWM 3 PWM C6 C3 C 0 1 N N N -3.093 0.934 3.922 1.213 0.929 -0.001 C6 PWM 4 PWM C7 C4 C 0 1 Y N N -3.025 2.346 3.649 -0.038 0.159 0.005 C7 PWM 5 PWM N N2 N 0 1 N N N -4.602 1.931 1.819 1.278 -1.833 0.007 N PWM 6 PWM C C5 C 0 1 Y N N -2.245 3.326 4.344 -1.287 0.779 0.001 C PWM 7 PWM O O1 O 0 1 N N N -2.406 0.373 4.930 1.206 2.147 0.000 O PWM 8 PWM C1 C6 C 0 1 Y N N -2.322 4.660 4.025 -2.431 0.004 -0.004 C1 PWM 9 PWM C2 C7 C 0 1 Y N N -3.179 5.095 2.973 -2.343 -1.380 -0.005 C2 PWM 10 PWM C3 C8 C 0 1 Y N N -3.928 4.194 2.253 -1.119 -2.011 -0.000 C3 PWM 11 PWM F F1 F 0 1 N N N -1.365 2.954 5.286 -1.378 2.127 0.003 F PWM 12 PWM H1 H1 H 0 1 N N N -3.886 -0.914 3.421 3.219 0.709 -0.011 H1 PWM 13 PWM H2 H2 H 0 1 N N N -5.132 -0.041 1.562 3.314 -1.643 -0.007 H2 PWM 14 PWM H3 H3 H 0 1 N N N -1.732 5.380 4.572 -3.400 0.480 -0.007 H3 PWM 15 PWM H4 H4 H 0 1 N N N -3.241 6.147 2.738 -3.247 -1.971 -0.008 H4 PWM 16 PWM H5 H5 H 0 1 N N N -4.569 4.534 1.453 -1.065 -3.090 -0.002 H5 PWM 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 PWM N C5 DOUB N N 1 PWM N C4 SING N N 2 PWM C5 N1 SING N N 3 PWM C3 C4 DOUB Y N 4 PWM C3 C2 SING Y N 5 PWM C4 C7 SING Y N 6 PWM C2 C1 DOUB Y N 7 PWM N1 C6 SING N N 8 PWM C7 C6 SING N N 9 PWM C7 C DOUB Y N 10 PWM C6 O DOUB N N 11 PWM C1 C SING Y N 12 PWM C F SING N N 13 PWM N1 H1 SING N N 14 PWM C5 H2 SING N N 15 PWM C1 H3 SING N N 16 PWM C2 H4 SING N N 17 PWM C3 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 PWM SMILES ACDLabs 12.01 "N1C(=O)c2c(N=C1)cccc2F" PWM InChI InChI 1.03 "InChI=1S/C8H5FN2O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h1-4H,(H,10,11,12)" PWM InChIKey InChI 1.03 UXEZULVIMJVIFB-UHFFFAOYSA-N PWM SMILES_CANONICAL CACTVS 3.385 "Fc1cccc2N=CNC(=O)c12" PWM SMILES CACTVS 3.385 "Fc1cccc2N=CNC(=O)c12" PWM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(c(c1)F)C(=O)NC=N2" PWM SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(c(c1)F)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 PWM "SYSTEMATIC NAME" ACDLabs 12.01 "5-fluoroquinazolin-4(3H)-one" PWM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-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 PWM "Create component" 2019-08-27 RCSB PWM "Initial release" 2019-12-25 RCSB ##