data_92Z # _chem_comp.id 92Z _chem_comp.name "5-azanyl-3~{H}-pyridin-6-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 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 2017-04-13 _chem_comp.pdbx_modified_date 2017-07-07 _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 110.114 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 92Z _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 5NOS _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 92Z O O1 O 0 1 N N N 3.263 13.279 -4.550 -1.278 -1.627 -0.002 O 92Z 1 92Z C4 C1 C 0 1 N N N 2.162 12.687 -4.549 -0.370 -0.818 -0.002 C4 92Z 2 92Z C C2 C 0 1 N N N 1.452 12.353 -3.295 -0.701 0.617 -0.000 C 92Z 3 92Z N N1 N 0 1 N N N 1.974 12.680 -2.087 -2.037 1.028 0.002 N 92Z 4 92Z N1 N2 N 0 1 N N N 1.533 12.305 -5.719 0.892 -1.267 0.002 N1 92Z 5 92Z C3 C3 C 0 1 N N N 0.358 11.671 -5.767 1.917 -0.479 0.002 C3 92Z 6 92Z C2 C4 C 0 1 N N N -0.318 11.351 -4.634 1.709 1.018 -0.002 C2 92Z 7 92Z C1 C5 C 0 1 N N N 0.232 11.694 -3.395 0.283 1.530 -0.000 C1 92Z 8 92Z H1 H1 H 0 1 N N N 1.356 12.375 -1.363 -2.748 0.367 0.002 H1 92Z 9 92Z H2 H2 H 0 1 N N N 2.862 12.234 -1.976 -2.254 1.973 0.003 H2 92Z 10 92Z H3 H3 H 0 1 N N N -0.062 11.408 -6.726 2.916 -0.888 0.005 H3 92Z 11 92Z H4 H4 H 0 1 N N N -1.301 11.840 -4.696 2.207 1.426 0.877 H4 92Z 12 92Z H5 H5 H 0 1 N N N -0.451 10.259 -4.636 2.210 1.422 -0.882 H5 92Z 13 92Z H6 H6 H 0 1 N N N -0.305 11.441 -2.493 0.067 2.588 -0.003 H6 92Z 14 # 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 92Z C3 N1 DOUB N N 1 92Z C3 C2 SING N N 2 92Z N1 C4 SING N N 3 92Z C2 C1 SING N N 4 92Z O C4 DOUB N N 5 92Z C4 C SING N N 6 92Z C1 C DOUB N N 7 92Z C N SING N N 8 92Z N H1 SING N N 9 92Z N H2 SING N N 10 92Z C3 H3 SING N N 11 92Z C2 H4 SING N N 12 92Z C2 H5 SING N N 13 92Z C1 H6 SING N N 14 # 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 92Z InChI InChI 1.03 "InChI=1S/C5H6N2O/c6-4-2-1-3-7-5(4)8/h2-3H,1,6H2" 92Z InChIKey InChI 1.03 VIWRMYOJPYBLTE-UHFFFAOYSA-N 92Z SMILES_CANONICAL CACTVS 3.385 NC1=CCC=NC1=O 92Z SMILES CACTVS 3.385 NC1=CCC=NC1=O 92Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1C=C(C(=O)N=C1)N" 92Z SMILES "OpenEye OEToolkits" 2.0.6 "C1C=C(C(=O)N=C1)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 92Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-azanyl-3~{H}-pyridin-6-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 92Z "Create component" 2017-04-13 RCSB 92Z "Initial release" 2017-07-12 RCSB #