data_HRZ # _chem_comp.id HRZ _chem_comp.name "1~{H}-pyridin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H5 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-18 _chem_comp.pdbx_modified_date 2019-06-21 _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 95.099 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HRZ _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 6QA4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 HRZ C2 C1 C 0 1 N N N -6.565 2.738 13.350 -0.944 -0.028 -0.002 C2 HRZ 1 HRZ C3 C2 C 0 1 N N N -7.538 1.838 13.880 -0.230 -1.238 -0.001 C3 HRZ 2 HRZ C5 C3 C 0 1 N N N -8.142 3.391 15.568 1.792 0.029 0.001 C5 HRZ 3 HRZ C6 C4 C 0 1 N N N -7.216 4.272 15.080 1.074 1.176 0.000 C6 HRZ 4 HRZ O1 O1 O 0 1 N N N -5.802 2.499 12.365 -2.165 -0.041 0.002 O1 HRZ 5 HRZ C4 C5 C 0 1 N N N -8.305 2.166 14.953 1.134 -1.209 0.000 C4 HRZ 6 HRZ N7 N1 N 0 1 N N N -6.462 3.938 14.003 -0.283 1.145 -0.001 N7 HRZ 7 HRZ H8 H1 H 0 1 N N N -7.668 0.871 13.416 -0.755 -2.182 -0.002 H8 HRZ 8 HRZ H10 H2 H 0 1 N N N -8.741 3.652 16.428 2.872 0.067 0.002 H10 HRZ 9 HRZ H11 H3 H 0 1 N N N -7.085 5.234 15.553 1.587 2.127 0.000 H11 HRZ 10 HRZ H9 H4 H 0 1 N N N -9.041 1.469 15.324 1.700 -2.128 0.001 H9 HRZ 11 HRZ H12 H5 H 0 1 N N N -5.795 4.603 13.668 -0.782 1.977 -0.001 H12 HRZ 12 # # 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 HRZ O1 C2 DOUB N N 1 HRZ C2 C3 SING N N 2 HRZ C2 N7 SING N N 3 HRZ C3 C4 DOUB N N 4 HRZ N7 C6 SING N N 5 HRZ C4 C5 SING N N 6 HRZ C6 C5 DOUB N N 7 HRZ C3 H8 SING N N 8 HRZ C5 H10 SING N N 9 HRZ C6 H11 SING N N 10 HRZ C4 H9 SING N N 11 HRZ N7 H12 SING N N 12 # # 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 HRZ InChI InChI 1.03 "InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)" HRZ InChIKey InChI 1.03 UBQKCCHYAOITMY-UHFFFAOYSA-N HRZ SMILES_CANONICAL CACTVS 3.385 O=C1NC=CC=C1 HRZ SMILES CACTVS 3.385 O=C1NC=CC=C1 HRZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1=CC(=O)NC=C1" HRZ SMILES "OpenEye OEToolkits" 2.0.6 "C1=CC(=O)NC=C1" # _pdbx_chem_comp_identifier.comp_id HRZ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "1~{H}-pyridin-2-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 HRZ "Create component" 2018-12-18 EBI HRZ "Other modification" 2018-12-19 EBI HRZ "Initial release" 2019-06-26 RCSB ##