data_VSO # _chem_comp.id VSO _chem_comp.name "VINYLSULPHONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C2 H4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-12-17 _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 108.116 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VSO _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 ? _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 VSO O1 O1 O 0 1 N N N 84.998 -7.620 7.951 -0.235 -1.171 1.154 O1 VSO 1 VSO S2 S2 S 0 1 N N N 85.691 -6.358 7.983 -0.002 0.099 0.350 S2 VSO 2 VSO C3 C3 C 0 1 N N N 86.719 -6.422 6.602 0.625 -0.381 -1.224 C3 VSO 3 VSO C4 C4 C 0 1 N N N 87.557 -5.401 6.353 -0.031 -0.069 -2.314 C4 VSO 4 VSO O8 O8 O 0 1 N N N 86.606 -6.203 9.081 -1.292 0.641 0.102 O8 VSO 5 VSO O9 O9 O 0 1 N N N 84.859 -5.210 7.734 1.063 0.777 0.999 O9 VSO 6 VSO HO1 HO1 H 0 1 N N N 84.431 -7.584 8.712 -0.578 -0.897 2.016 HO1 VSO 7 VSO H3 H3 H 0 1 N N N 86.851 -7.179 5.811 1.550 -0.934 -1.291 H3 VSO 8 VSO H41 1H4 H 0 1 N N N 87.424 -4.643 7.143 0.353 -0.364 -3.279 H41 VSO 9 VSO H42 2H4 H 0 1 N N N 88.215 -5.442 5.468 -0.956 0.483 -2.247 H42 VSO 10 # 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 VSO O1 S2 SING N N 1 VSO O1 HO1 SING N N 2 VSO S2 C3 SING N N 3 VSO S2 O8 DOUB N N 4 VSO S2 O9 DOUB N N 5 VSO C3 C4 DOUB N N 6 VSO C3 H3 SING N N 7 VSO C4 H41 SING N N 8 VSO C4 H42 SING N N 9 # 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 VSO SMILES ACDLabs 10.04 "O=S(=O)(O)\C=C" VSO SMILES_CANONICAL CACTVS 3.341 "O[S](=O)(=O)C=C" VSO SMILES CACTVS 3.341 "O[S](=O)(=O)C=C" VSO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C=CS(=O)(=O)O" VSO SMILES "OpenEye OEToolkits" 1.5.0 "C=CS(=O)(=O)O" VSO InChI InChI 1.03 "InChI=1S/C2H4O3S/c1-2-6(3,4)5/h2H,1H2,(H,3,4,5)" VSO InChIKey InChI 1.03 NLVXSWCKKBEXTG-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 VSO "SYSTEMATIC NAME" ACDLabs 10.04 "ethenesulfonic acid" VSO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethenesulfonic 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 VSO "Create component" 2003-12-17 RCSB VSO "Modify descriptor" 2011-06-04 RCSB #