data_JYD # _chem_comp.id JYD _chem_comp.name "(2S)-2-sulfanylbutanedioic 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 thiomalate _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-18 _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 JYD _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 6MSO _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 JYD C01 C1 C 0 1 N N N 95.709 -10.590 69.717 -0.617 0.882 0.224 C01 JYD 1 JYD C02 C2 C 0 1 N N S 96.678 -9.643 69.055 0.449 -0.049 -0.356 C02 JYD 2 JYD C03 C3 C 0 1 N N N 96.598 -9.785 67.559 1.816 0.526 -0.089 C03 JYD 3 JYD C07 C4 C 0 1 N N N 96.109 -10.859 71.148 -1.986 0.373 -0.149 C07 JYD 4 JYD O04 O1 O 0 1 N N N 97.214 -10.717 66.992 2.798 0.370 -0.992 O04 JYD 5 JYD O05 O2 O 0 1 N N N 95.915 -8.958 66.911 2.029 1.127 0.937 O05 JYD 6 JYD O08 O3 O 0 1 N N N 97.283 -10.591 71.516 -2.097 -0.632 -0.811 O08 JYD 7 JYD O09 O4 O 0 1 N N N 95.262 -11.344 71.940 -3.081 1.035 0.255 O09 JYD 8 JYD S06 S1 S 0 1 N N N 96.176 -7.949 69.390 0.316 -1.681 0.423 S06 JYD 9 JYD H1 H1 H 0 1 N N N 94.703 -10.145 69.702 -0.523 0.910 1.310 H1 JYD 10 JYD H2 H2 H 0 1 N N N 95.698 -11.540 69.162 -0.481 1.886 -0.178 H2 JYD 11 JYD H3 H3 H 0 1 N N N 97.704 -9.778 69.427 0.300 -0.146 -1.432 H3 JYD 12 JYD H4 H4 H 0 1 N N N 97.068 -10.669 66.054 3.658 0.756 -0.776 H4 JYD 13 JYD H5 H5 H 0 1 N N N 95.657 -11.456 72.797 -3.937 0.670 -0.009 H5 JYD 14 JYD H6 H6 H 0 1 N N N 95.754 -7.557 68.225 0.518 -1.412 1.725 H6 JYD 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 JYD O05 C03 DOUB N N 1 JYD O04 C03 SING N N 2 JYD C03 C02 SING N N 3 JYD C02 S06 SING N N 4 JYD C02 C01 SING N N 5 JYD C01 C07 SING N N 6 JYD C07 O08 DOUB N N 7 JYD C07 O09 SING N N 8 JYD C01 H1 SING N N 9 JYD C01 H2 SING N N 10 JYD C02 H3 SING N N 11 JYD O04 H4 SING N N 12 JYD O09 H5 SING N N 13 JYD S06 H6 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 JYD SMILES ACDLabs 12.01 "C(C(=O)O)C(S)C(O)=O" JYD InChI InChI 1.03 "InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/t2-/m0/s1" JYD InChIKey InChI 1.03 NJRXVEJTAYWCQJ-REOHCLBHSA-N JYD SMILES_CANONICAL CACTVS 3.385 "OC(=O)C[C@H](S)C(O)=O" JYD SMILES CACTVS 3.385 "OC(=O)C[CH](S)C(O)=O" JYD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C([C@@H](C(=O)O)S)C(=O)O" JYD SMILES "OpenEye OEToolkits" 2.0.6 "C(C(C(=O)O)S)C(=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 JYD "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-sulfanylbutanedioic acid" JYD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-sulfanylbutanedioic 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 JYD "Create component" 2018-10-18 RCSB JYD "Initial release" 2019-01-30 RCSB JYD "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id JYD _pdbx_chem_comp_synonyms.name thiomalate _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##