data_0PY # _chem_comp.id 0PY _chem_comp.name pyridine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H5 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Azabenzene; Azine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-09 _chem_comp.pdbx_modified_date 2020-05-26 _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 79.100 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0PY _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 3GUP _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 0PY C5 C5 C 0 1 Y N N -24.884 -14.636 54.568 -1.152 0.697 -0.002 C5 0PY 1 0PY N1 N1 N 0 1 Y N N -24.634 -15.894 54.159 -0.001 1.340 0.001 N1 0PY 2 0PY C4 C4 C 0 1 Y N N -24.109 -13.555 54.071 -1.191 -0.684 0.001 C4 0PY 3 0PY C3 C3 C 0 1 Y N N -23.057 -13.855 53.246 0.001 -1.393 0.001 C3 0PY 4 0PY C2 C2 C 0 1 Y N N -22.838 -15.149 52.874 1.191 -0.683 -0.002 C2 0PY 5 0PY C1 C1 C 0 1 Y N N -23.627 -16.189 53.312 1.152 0.698 0.001 C1 0PY 6 0PY H5 H5 H 0 1 N N N -25.677 -14.448 55.277 -2.076 1.257 -0.002 H5 0PY 7 0PY H4 H4 H 0 1 N N N -24.340 -12.533 54.334 -2.137 -1.205 0.003 H4 0PY 8 0PY H3 H3 H 0 1 N N N -22.404 -13.071 52.892 0.001 -2.473 0.003 H3 0PY 9 0PY H2 H2 H 0 1 N N N -22.014 -15.366 52.210 2.138 -1.203 -0.002 H2 0PY 10 0PY H1 H1 H 0 1 N N N -23.446 -17.204 52.989 2.075 1.259 -0.001 H1 0PY 11 # 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 0PY C4 C5 DOUB Y N 1 0PY N1 C5 SING Y N 2 0PY C5 H5 SING N N 3 0PY C1 N1 DOUB Y N 4 0PY C3 C4 SING Y N 5 0PY C4 H4 SING N N 6 0PY C2 C3 DOUB Y N 7 0PY C3 H3 SING N N 8 0PY C2 C1 SING Y N 9 0PY C2 H2 SING N N 10 0PY C1 H1 SING N N 11 # 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 0PY SMILES ACDLabs 10.04 n1ccccc1 0PY SMILES_CANONICAL CACTVS 3.341 c1ccncc1 0PY SMILES CACTVS 3.341 c1ccncc1 0PY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccncc1 0PY SMILES "OpenEye OEToolkits" 1.5.0 c1ccncc1 0PY InChI InChI 1.03 InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H 0PY InChIKey InChI 1.03 JUJWROOIHBZHMG-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 0PY "SYSTEMATIC NAME" ACDLabs 10.04 pyridine 0PY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 pyridine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0PY "Create component" 2009-04-09 RCSB 0PY "Modify aromatic_flag" 2011-06-04 RCSB 0PY "Modify descriptor" 2011-06-04 RCSB 0PY "Modify synonyms" 2020-05-26 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 0PY Azabenzene ? ? 2 0PY Azine ? ? #