data_1WD # _chem_comp.id 1WD _chem_comp.name "3-sulfanylpyridine-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H5 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-03 _chem_comp.pdbx_modified_date 2015-09-18 _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 155.174 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1WD _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 4LI9 _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 1WD O10 O10 O 0 1 N N N 0.739 -0.716 10.346 -1.907 -2.083 -0.008 O10 1WD 1 1WD C8 C8 C 0 1 N N N 1.264 -1.830 10.030 -1.445 -0.817 0.006 C8 1WD 2 1WD O9 O9 O 0 1 N N N 2.509 -2.155 10.243 -2.226 0.114 0.019 O9 1WD 3 1WD C3 C3 C 0 1 Y N N 0.399 -3.044 9.715 0.008 -0.562 0.004 C3 1WD 4 1WD N4 N4 N 0 1 Y N N -0.959 -2.811 9.913 0.858 -1.583 -0.010 N4 1WD 5 1WD C5 C5 C 0 1 Y N N -1.812 -3.771 9.719 2.159 -1.399 -0.012 C5 1WD 6 1WD C6 C6 C 0 1 Y N N -1.394 -5.018 9.224 2.703 -0.122 0.002 C6 1WD 7 1WD C1 C1 C 0 1 Y N N -0.048 -5.298 8.971 1.864 0.976 0.017 C1 1WD 8 1WD C2 C2 C 0 1 Y N N 0.851 -4.296 9.198 0.484 0.757 0.013 C2 1WD 9 1WD S7 S7 S 0 1 N N N 2.514 -4.818 8.734 -0.638 2.116 0.031 S7 1WD 10 1WD H1 H1 H 0 1 N N N 1.392 -0.163 10.758 -2.867 -2.200 -0.007 H1 1WD 11 1WD H2 H2 H 0 1 N N N -2.856 -3.609 9.941 2.816 -2.256 -0.024 H2 1WD 12 1WD H3 H3 H 0 1 N N N -2.134 -5.782 9.034 3.775 0.013 0.000 H3 1WD 13 1WD H4 H4 H 0 1 N N N 0.267 -6.266 8.611 2.265 1.979 0.024 H4 1WD 14 1WD H5 H5 H 0 1 N N N 3.217 -3.761 9.013 -0.793 2.324 -1.355 H5 1WD 15 # 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 1WD S7 C2 SING N N 1 1WD C1 C2 DOUB Y N 2 1WD C1 C6 SING Y N 3 1WD C2 C3 SING Y N 4 1WD C6 C5 DOUB Y N 5 1WD C3 N4 DOUB Y N 6 1WD C3 C8 SING N N 7 1WD C5 N4 SING Y N 8 1WD C8 O9 DOUB N N 9 1WD C8 O10 SING N N 10 1WD O10 H1 SING N N 11 1WD C5 H2 SING N N 12 1WD C6 H3 SING N N 13 1WD C1 H4 SING N N 14 1WD S7 H5 SING N N 15 # 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 1WD SMILES ACDLabs 12.01 "O=C(O)c1ncccc1S" 1WD InChI InChI 1.03 "InChI=1S/C6H5NO2S/c8-6(9)5-4(10)2-1-3-7-5/h1-3,10H,(H,8,9)" 1WD InChIKey InChI 1.03 ZYFDNIOIEFZULT-UHFFFAOYSA-N 1WD SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ncccc1S" 1WD SMILES CACTVS 3.385 "OC(=O)c1ncccc1S" 1WD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(nc1)C(=O)O)S" 1WD SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(nc1)C(=O)O)S" # 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 1WD "SYSTEMATIC NAME" ACDLabs 12.01 "3-sulfanylpyridine-2-carboxylic acid" 1WD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-sulfanylpyridine-2-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 1WD "Create component" 2013-07-03 RCSB 1WD "Initial release" 2015-09-23 RCSB #