data_9X6 # _chem_comp.id 9X6 _chem_comp.name "thiodiglycolic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H6 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-(2-hydroxy-2-oxoethylsulfanyl)ethanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-29 _chem_comp.pdbx_modified_date 2020-06-17 _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 150.153 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9X6 _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 4BZS _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 9X6 C3 C3 C 0 1 N N N 34.166 -15.711 -36.642 -2.697 0.026 -0.001 C3 9X6 1 9X6 C4 C4 C 0 1 N N N 35.151 -15.296 -35.569 -1.420 0.826 0.000 C4 9X6 2 9X6 C2 C2 C 0 1 N N N 32.654 -14.739 -34.044 1.420 0.826 0.001 C2 9X6 3 9X6 C1 C1 C 0 1 N N N 32.312 -13.578 -34.955 2.697 0.026 0.000 C1 9X6 4 9X6 S2 S2 S 0 1 N N N 34.391 -15.078 -33.985 0.000 -0.304 -0.001 S2 9X6 5 9X6 O4 O4 O 0 1 N N N 34.246 -15.153 -37.755 -2.655 -1.181 0.003 O4 9X6 6 9X6 O3 O3 O 0 1 N N N 33.308 -16.583 -36.396 -3.883 0.656 -0.001 O3 9X6 7 9X6 O2 O2 O 0 1 N N N 32.413 -13.725 -36.185 3.883 0.656 0.001 O2 9X6 8 9X6 O1 O1 O 0 1 N N N 31.916 -12.504 -34.460 2.655 -1.181 -0.001 O1 9X6 9 9X6 H3 H3 H 0 1 N N N 32.770 -16.725 -37.166 -4.675 0.101 -0.001 H3 9X6 10 9X6 H41C H41C H 0 0 N N N 35.925 -16.073 -35.483 -1.384 1.455 -0.889 H41C 9X6 11 9X6 H42C H42C H 0 0 N N N 35.617 -14.346 -35.869 -1.384 1.453 0.891 H42C 9X6 12 9X6 H21C H21C H 0 0 N N N 32.133 -15.637 -34.408 1.384 1.453 0.891 H21C 9X6 13 9X6 H22C H22C H 0 0 N N N 32.308 -14.502 -33.027 1.384 1.455 -0.889 H22C 9X6 14 9X6 H2 H2 H 0 1 N N N 32.150 -12.924 -36.623 4.675 0.101 0.001 H2 9X6 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 9X6 O4 C3 DOUB N N 1 9X6 C3 O3 SING N N 2 9X6 C3 C4 SING N N 3 9X6 C4 S2 SING N N 4 9X6 S2 C2 SING N N 5 9X6 C2 C1 SING N N 6 9X6 C1 O1 DOUB N N 7 9X6 C1 O2 SING N N 8 9X6 O3 H3 SING N N 9 9X6 C4 H41C SING N N 10 9X6 C4 H42C SING N N 11 9X6 C2 H21C SING N N 12 9X6 C2 H22C SING N N 13 9X6 O2 H2 SING N N 14 # # 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 9X6 SMILES ACDLabs 12.01 "O=C(O)CSCC(=O)O" 9X6 InChI InChI 1.03 "InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)" 9X6 InChIKey InChI 1.03 UVZICZIVKIMRNE-UHFFFAOYSA-N 9X6 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CSCC(O)=O" 9X6 SMILES CACTVS 3.385 "OC(=O)CSCC(O)=O" 9X6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C(C(=O)O)SCC(=O)O" 9X6 SMILES "OpenEye OEToolkits" 1.9.2 "C(C(=O)O)SCC(=O)O" # # 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 9X6 "SYSTEMATIC NAME" ACDLabs 12.01 "2,2'-sulfanediyldiacetic acid" 9X6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(2-hydroxy-2-oxoethylsulfanyl)ethanoic 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 9X6 "Create component" 2013-07-29 EBI 9X6 "Initial release" 2014-02-26 RCSB 9X6 "Modify descriptor" 2014-09-05 RCSB 9X6 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 9X6 _pdbx_chem_comp_synonyms.name "2-(2-hydroxy-2-oxoethylsulfanyl)ethanoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##