data_INO # _chem_comp.id INO _chem_comp.name "2-HYDROXYISONICOTINIC ACID N-OXIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H5 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 155.108 _chem_comp.one_letter_code ? _chem_comp.three_letter_code INO _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3PCJ _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 INO N1 N1 N 1 1 Y N N -41.389 -13.367 9.757 -1.810 0.525 0.007 N1 INO 1 INO C2 C2 C 0 1 Y N N -40.575 -14.371 9.537 -1.368 -0.722 0.018 C2 INO 2 INO C3 C3 C 0 1 Y N N -40.120 -15.182 10.583 -0.008 -0.992 0.011 C3 INO 3 INO C4 C4 C 0 1 Y N N -40.572 -14.911 11.901 0.894 0.076 0.003 C4 INO 4 INO C5 C5 C 0 1 Y N N -41.444 -13.823 12.112 0.379 1.378 -0.008 C5 INO 5 INO C6 C6 C 0 1 Y N N -41.851 -13.064 11.000 -0.988 1.559 -0.006 C6 INO 6 INO C7 C7 C 0 1 N N N -40.151 -15.811 13.060 2.354 -0.163 0.001 C7 INO 7 INO O1 O1 O 0 1 N N N -39.380 -16.762 12.906 2.783 -1.299 0.010 O1 INO 8 INO O2 O2 O 0 1 N N N -40.584 -15.569 14.211 3.207 0.879 -0.013 O2 INO 9 INO O3 O3 O 0 1 N N N -40.221 -14.626 8.388 -2.256 -1.749 0.031 O3 INO 10 INO O4 O4 O -1 1 N N N -41.812 -12.603 8.767 -3.207 0.759 0.009 O4 INO 11 INO H3 H3 H 0 1 N N N -39.424 -16.012 10.374 0.349 -2.011 0.019 H3 INO 12 INO H5 H5 H 0 1 N N N -41.800 -13.571 13.125 1.043 2.230 -0.018 H5 INO 13 INO H6 H6 H 0 1 N N N -42.546 -12.214 11.104 -1.393 2.560 -0.014 H6 INO 14 INO HO2 HO2 H 0 1 N N N -40.322 -16.129 14.932 4.161 0.723 -0.014 HO2 INO 15 INO HO3 HO3 H 0 1 N N N -39.631 -15.353 8.228 -2.442 -1.969 -0.892 HO3 INO 16 # 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 INO N1 C2 SING Y N 1 INO N1 C6 DOUB Y N 2 INO N1 O4 SING N N 3 INO C2 C3 DOUB Y N 4 INO C2 O3 SING N N 5 INO C3 C4 SING Y N 6 INO C3 H3 SING N N 7 INO C4 C5 DOUB Y N 8 INO C4 C7 SING N N 9 INO C5 C6 SING Y N 10 INO C5 H5 SING N N 11 INO C6 H6 SING N N 12 INO C7 O1 DOUB N N 13 INO C7 O2 SING N N 14 INO O2 HO2 SING N N 15 INO O3 HO3 SING N N 16 # 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 INO SMILES ACDLabs 10.04 "O=C(O)c1cc[n+]([O-])c(O)c1" INO SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1cc[n+]([O-])c(O)c1" INO SMILES CACTVS 3.341 "OC(=O)c1cc[n+]([O-])c(O)c1" INO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c[n+](c(cc1C(=O)O)O)[O-]" INO SMILES "OpenEye OEToolkits" 1.5.0 "c1c[n+](c(cc1C(=O)O)O)[O-]" INO InChI InChI 1.03 "InChI=1S/C6H5NO4/c8-5-3-4(6(9)10)1-2-7(5)11/h1-3,8H,(H,9,10)" INO InChIKey InChI 1.03 OFOAWMIVKVXKCO-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 INO "SYSTEMATIC NAME" ACDLabs 10.04 "2-hydroxypyridine-4-carboxylic acid 1-oxide" INO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-hydroxy-1-oxido-pyridin-1-ium-4-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site INO "Create component" 1999-07-08 RCSB INO "Modify descriptor" 2011-06-04 RCSB #