data_COM # _chem_comp.id COM _chem_comp.name "1-THIOETHANESULFONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C2 H6 O3 S2" _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 142.197 _chem_comp.one_letter_code ? _chem_comp.three_letter_code COM _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 1E6Y _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 COM C1 C1 C 0 1 N N N 79.458 65.728 67.538 -0.530 -0.005 -1.426 C1 COM 1 COM C2 C2 C 0 1 N N N 78.815 64.615 66.703 0.610 0.006 -0.406 C2 COM 2 COM S1 S1 S 0 1 N N N 78.377 66.156 68.906 0.159 0.001 -3.104 S1 COM 3 COM S2 S2 S 0 1 N N N 80.026 63.790 65.662 -0.079 -0.000 1.271 S2 COM 4 COM O1S O1S O 0 1 N N N 80.939 64.831 65.091 -0.678 -1.250 1.586 O1S COM 5 COM O2S O2S O 0 1 N N N 80.811 62.804 66.481 -0.703 1.236 1.586 O2S COM 6 COM O3S O3S O 0 1 N N N 79.298 63.060 64.544 1.159 0.011 2.155 O3S COM 7 COM H11 1H1 H 0 1 N N N 80.483 65.457 67.881 -1.134 -0.901 -1.285 H11 COM 8 COM H12 2H1 H 0 1 N N N 79.725 66.616 66.919 -1.152 0.878 -1.285 H12 COM 9 COM H21 1H2 H 0 1 N N N 78.266 63.887 67.345 1.214 0.902 -0.547 H21 COM 10 COM H22 2H2 H 0 1 N N N 77.956 64.998 66.104 1.232 -0.877 -0.547 H22 COM 11 COM HS1 HS1 H 0 1 N N N 78.775 66.845 69.423 -0.977 -0.009 -3.823 HS1 COM 12 COM HOS3 3HOS H 0 0 N N N 79.938 62.624 63.993 0.849 0.008 3.071 HOS3 COM 13 # 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 COM C1 C2 SING N N 1 COM C1 S1 SING N N 2 COM C1 H11 SING N N 3 COM C1 H12 SING N N 4 COM C2 S2 SING N N 5 COM C2 H21 SING N N 6 COM C2 H22 SING N N 7 COM S1 HS1 SING N N 8 COM S2 O1S DOUB N N 9 COM S2 O2S DOUB N N 10 COM S2 O3S SING N N 11 COM O3S HOS3 SING N N 12 # 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 COM SMILES ACDLabs 10.04 "O=S(=O)(O)CCS" COM SMILES_CANONICAL CACTVS 3.341 "O[S](=O)(=O)CCS" COM SMILES CACTVS 3.341 "O[S](=O)(=O)CCS" COM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CS(=O)(=O)O)S" COM SMILES "OpenEye OEToolkits" 1.5.0 "C(CS(=O)(=O)O)S" COM InChI InChI 1.03 "InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)" COM InChIKey InChI 1.03 ZNEWHQLOPFWXOF-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 COM "SYSTEMATIC NAME" ACDLabs 10.04 "2-sulfanylethanesulfonic acid" COM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-sulfanylethanesulfonic 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 COM "Create component" 1999-07-08 RCSB COM "Modify descriptor" 2011-06-04 RCSB #