data_JPZ # _chem_comp.id JPZ _chem_comp.name "quinazolin-4(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H6 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-13 _chem_comp.pdbx_modified_date 2011-06-04 _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 146.146 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JPZ _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 3NUY _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 JPZ C9 C9 C 0 1 Y N N -40.575 17.115 13.484 -2.394 1.036 0.000 C9 JPZ 1 JPZ C8 C8 C 0 1 Y N N -41.714 17.608 12.900 -2.718 -0.313 -0.000 C8 JPZ 2 JPZ C10 C10 C 0 1 Y N N -40.213 15.814 13.198 -1.075 1.439 0.000 C10 JPZ 3 JPZ C7 C7 C 0 1 Y N N -42.478 16.828 12.063 -1.730 -1.275 -0.000 C7 JPZ 4 JPZ C4 C4 C 0 1 N N N -42.427 13.507 10.762 1.913 -1.406 -0.000 C4 JPZ 5 JPZ C11 C11 C 0 1 Y N N -40.988 15.037 12.358 -0.067 0.478 0.000 C11 JPZ 6 JPZ C6 C6 C 0 1 Y N N -42.134 15.523 11.776 -0.396 -0.890 0.000 C6 JPZ 7 JPZ C2 C2 C 0 1 N N N -40.642 13.734 12.066 1.361 0.843 0.000 C2 JPZ 8 JPZ N5 N5 N 0 1 N N N -42.866 14.751 10.966 0.631 -1.812 -0.000 N5 JPZ 9 JPZ N3 N3 N 0 1 N N N -41.333 12.922 11.263 2.269 -0.152 -0.000 N3 JPZ 10 JPZ O1 O1 O 0 1 N N N -39.500 13.231 12.627 1.711 2.011 -0.000 O1 JPZ 11 JPZ H9 H9 H 0 1 N N N -39.980 17.726 14.147 -3.180 1.777 -0.005 H9 JPZ 12 JPZ H8 H8 H 0 1 N N N -42.016 18.625 13.101 -3.756 -0.613 -0.000 H8 JPZ 13 JPZ H10 H10 H 0 1 N N N -39.316 15.400 13.635 -0.827 2.490 0.000 H10 JPZ 14 JPZ H7 H7 H 0 1 N N N -43.369 17.247 11.620 -1.992 -2.322 0.000 H7 JPZ 15 JPZ H4 H4 H 0 1 N N N -43.032 12.895 10.109 2.688 -2.158 -0.000 H4 JPZ 16 JPZ H6 H6 H 0 1 N N N -43.702 15.089 10.534 0.427 -2.760 -0.000 H6 JPZ 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 JPZ C9 C8 DOUB Y N 1 JPZ C9 C10 SING Y N 2 JPZ C9 H9 SING N N 3 JPZ C8 C7 SING Y N 4 JPZ C8 H8 SING N N 5 JPZ C10 C11 DOUB Y N 6 JPZ C10 H10 SING N N 7 JPZ C7 C6 DOUB Y N 8 JPZ C7 H7 SING N N 9 JPZ C4 N5 SING N N 10 JPZ C4 N3 DOUB N N 11 JPZ C4 H4 SING N N 12 JPZ C11 C6 SING Y N 13 JPZ C11 C2 SING N N 14 JPZ C6 N5 SING N N 15 JPZ C2 N3 SING N N 16 JPZ C2 O1 DOUB N N 17 JPZ N5 H6 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 JPZ SMILES ACDLabs 12.01 O=C2N=CNc1ccccc12 JPZ SMILES_CANONICAL CACTVS 3.370 O=C1N=CNc2ccccc12 JPZ SMILES CACTVS 3.370 O=C1N=CNc2ccccc12 JPZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)C(=O)N=CN2" JPZ SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)C(=O)N=CN2" JPZ InChI InChI 1.03 "InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)" JPZ InChIKey InChI 1.03 QMNUDYFKZYBWQX-UHFFFAOYSA-N # 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 JPZ "SYSTEMATIC NAME" ACDLabs 12.01 "quinazolin-4(1H)-one" JPZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 1H-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 JPZ "Create component" 2010-07-13 RCSB JPZ "Modify descriptor" 2011-06-04 RCSB #