data_QAS # _chem_comp.id QAS _chem_comp.name " 6-mercaptopyridine-2,3-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H5 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-26 _chem_comp.pdbx_modified_date 2019-03-15 _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 199.184 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QAS _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 6I0P _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 QAS O1 O1 O 0 1 N N N 10.821 3.131 13.154 -1.714 1.889 1.127 O1 QAS 1 QAS C7 C1 C 0 1 N N N 10.350 1.974 13.346 -1.136 1.640 0.089 C7 QAS 2 QAS O2 O2 O 0 1 N N N 9.524 1.672 14.219 -1.370 2.385 -1.008 O2 QAS 3 QAS C2 C2 C 0 1 Y N N 10.944 0.968 12.469 -0.169 0.518 0.030 C2 QAS 4 QAS N1 N1 N 0 1 Y N N 11.428 -0.109 13.042 1.132 0.769 0.038 N1 QAS 5 QAS C6 C3 C 0 1 Y N N 12.047 -1.069 12.359 2.026 -0.207 -0.014 C6 QAS 6 QAS S S1 S 0 1 N N N 12.474 -2.395 13.341 3.743 0.189 -0.000 S QAS 7 QAS C5 C4 C 0 1 Y N N 12.254 -0.995 10.986 1.629 -1.544 -0.078 C5 QAS 8 QAS C4 C5 C 0 1 Y N N 11.745 0.129 10.315 0.295 -1.853 -0.088 C4 QAS 9 QAS C3 C6 C 0 1 Y N N 11.101 1.141 11.029 -0.636 -0.806 -0.027 C3 QAS 10 QAS C8 C7 C 0 1 N N N 10.430 2.319 10.388 -2.084 -1.089 -0.036 C8 QAS 11 QAS O4 O3 O 0 1 N N N 10.689 2.673 9.231 -2.882 -0.175 -0.084 O4 QAS 12 QAS O3 O4 O 0 1 N N N 9.347 2.724 10.966 -2.521 -2.363 0.011 O3 QAS 13 QAS H1 H1 H 0 1 N N N 9.298 2.445 14.723 -2.006 3.108 -0.919 H1 QAS 14 QAS H2 H2 H 0 1 N N N 12.786 -1.772 10.456 2.369 -2.330 -0.120 H2 QAS 15 QAS H3 H3 H 0 1 N N N 11.852 0.211 9.243 -0.033 -2.881 -0.138 H3 QAS 16 QAS H5 H5 H 0 1 N N N 8.861 3.284 10.372 -3.479 -2.499 0.003 H5 QAS 17 QAS H6 H6 H 0 1 N N N 12.033 -2.022 14.506 3.986 0.175 1.389 H6 QAS 18 # # 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 QAS O4 C8 DOUB N N 1 QAS C4 C5 DOUB Y N 2 QAS C4 C3 SING Y N 3 QAS C8 O3 SING N N 4 QAS C8 C3 SING N N 5 QAS C5 C6 SING Y N 6 QAS C3 C2 DOUB Y N 7 QAS C6 N1 DOUB Y N 8 QAS C6 S SING N N 9 QAS C2 N1 SING Y N 10 QAS C2 C7 SING N N 11 QAS O1 C7 DOUB N N 12 QAS C7 O2 SING N N 13 QAS O2 H1 SING N N 14 QAS C5 H2 SING N N 15 QAS C4 H3 SING N N 16 QAS O3 H5 SING N N 17 QAS S H6 SING N N 18 # # 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 QAS InChI InChI 1.03 "InChI=1S/C7H5NO4S/c9-6(10)3-1-2-4(13)8-5(3)7(11)12/h1-2H,(H,8,13)(H,9,10)(H,11,12)" QAS InChIKey InChI 1.03 BQRFMKROEPDXOO-UHFFFAOYSA-N QAS SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(S)nc1C(O)=O" QAS SMILES CACTVS 3.385 "OC(=O)c1ccc(S)nc1C(O)=O" QAS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(nc(c1C(=O)O)C(=O)O)S" QAS SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(nc(c1C(=O)O)C(=O)O)S" # _pdbx_chem_comp_identifier.comp_id QAS _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "6-sulfanylpyridine-2,3-dicarboxylic 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 QAS "Create component" 2018-10-26 EBI QAS "Initial release" 2019-03-20 RCSB ##