data_9PO # _chem_comp.id 9PO _chem_comp.name PYRIDINE-N-OXIDE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type ? _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 2011-03-16 _chem_comp.pdbx_modified_date 2011-09-09 _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 9PO _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 2YCT _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 9PO C4 C4 C 0 1 Y N N 21.588 34.073 5.958 -1.147 1.191 0.000 C4 9PO 1 9PO C5 C5 C 0 1 Y N N 21.704 32.882 6.671 -1.857 -0.000 0.000 C5 9PO 2 9PO C1 C1 C 0 1 Y N N 23.950 32.693 5.833 0.234 -1.153 -0.000 C1 9PO 3 9PO N2 N2 N 1 1 Y N N 23.809 33.846 5.154 0.877 0.000 0.000 N2 9PO 4 9PO O8 O8 O -1 1 N N N 24.754 34.283 4.471 2.293 -0.000 -0.000 O8 9PO 5 9PO C3 C3 C 0 1 Y N N 22.660 34.540 5.203 0.234 1.153 0.000 C3 9PO 6 9PO C6 C6 C 0 1 Y N N 22.904 32.185 6.595 -1.147 -1.191 -0.000 C6 9PO 7 9PO H4 H4 H 0 1 N N N 20.666 34.634 5.991 -1.668 2.138 -0.004 H4 9PO 8 9PO H5 H5 H 0 1 N N N 20.884 32.510 7.267 -2.937 0.000 0.001 H5 9PO 9 9PO H3 H3 H 0 1 N N N 22.567 35.465 4.654 0.794 2.076 -0.000 H3 9PO 10 9PO H6 H6 H 0 1 N N N 23.023 31.252 7.126 -1.668 -2.138 0.000 H6 9PO 11 9PO H1 H1 H 0 1 N N N 24.886 32.156 5.786 0.794 -2.076 -0.000 H1 9PO 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 9PO C4 C5 DOUB Y N 1 9PO C4 C3 SING Y N 2 9PO C5 C6 SING Y N 3 9PO C6 C1 DOUB Y N 4 9PO N2 O8 SING N N 5 9PO N2 C3 DOUB Y N 6 9PO N2 C1 SING Y N 7 9PO C4 H4 SING N N 8 9PO C5 H5 SING N N 9 9PO C3 H3 SING N N 10 9PO C6 H6 SING N N 11 9PO C1 H1 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 9PO SMILES ACDLabs 12.01 "[O-][n+]1ccccc1" 9PO SMILES_CANONICAL CACTVS 3.370 "[O-][n+]1ccccc1" 9PO SMILES CACTVS 3.370 "[O-][n+]1ccccc1" 9PO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc[n+](cc1)[O-]" 9PO SMILES "OpenEye OEToolkits" 1.7.0 "c1cc[n+](cc1)[O-]" 9PO InChI InChI 1.03 InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H 9PO InChIKey InChI 1.03 ILVXOBCQQYKLDS-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 9PO "SYSTEMATIC NAME" ACDLabs 12.01 "pyridine 1-oxide" 9PO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 1-oxidanidylpyridin-1-ium # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9PO "Create component" 2011-03-22 EBI 9PO "Modify aromatic_flag" 2011-06-04 RCSB 9PO "Modify descriptor" 2011-06-04 RCSB #