data_8X3 # _chem_comp.id 8X3 _chem_comp.name "2-hydroxyethylsulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C2 H6 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-oxidanylethanesulfonic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-30 _chem_comp.pdbx_modified_date 2021-03-01 _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 126.132 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 5YMR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 8X3 C1 C1 C 0 1 N N N 154.305 -33.137 160.068 1.886 0.000 -0.387 C1 8X3 1 8X3 C2 C2 C 0 1 N N N 153.721 -31.799 159.545 0.809 -0.000 0.699 C2 8X3 2 8X3 O4 O1 O 0 1 N N N 154.019 -30.413 157.303 -1.805 -0.001 1.094 O4 8X3 3 8X3 O5 O2 O 0 1 N N N 154.857 -32.635 157.254 -1.072 1.237 -0.732 O5 8X3 4 8X3 O6 O3 O 0 1 N N N 153.222 -34.135 160.029 3.178 -0.000 0.225 O6 8X3 5 8X3 O7 O4 O 0 1 N N N 152.483 -32.280 157.258 -1.072 -1.237 -0.734 O7 8X3 6 8X3 S3 S1 S 0 1 N N N 153.770 -31.799 157.644 -0.831 0.000 -0.076 S3 8X3 7 8X3 H012 H1 H 0 0 N N N 155.138 -33.460 159.426 1.778 -0.890 -1.007 H012 8X3 8 8X3 H011 H2 H 0 0 N N N 154.665 -33.012 161.100 1.778 0.891 -1.006 H011 8X3 9 8X3 H022 H3 H 0 0 N N N 154.321 -30.960 159.929 0.917 -0.891 1.319 H022 8X3 10 8X3 H021 H4 H 0 0 N N N 152.681 -31.693 159.887 0.917 0.889 1.320 H021 8X3 11 8X3 H061 H5 H 0 0 N N N 153.548 -34.970 160.344 3.911 0.000 -0.406 H061 8X3 12 8X3 H1 H6 H 0 1 N N N 154.867 -30.337 156.882 -2.735 -0.000 0.831 H1 8X3 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 8X3 O5 S3 DOUB N N 1 8X3 O7 S3 DOUB N N 2 8X3 O4 S3 SING N N 3 8X3 S3 C2 SING N N 4 8X3 C2 C1 SING N N 5 8X3 O6 C1 SING N N 6 8X3 C1 H012 SING N N 7 8X3 C1 H011 SING N N 8 8X3 C2 H022 SING N N 9 8X3 C2 H021 SING N N 10 8X3 O6 H061 SING N N 11 8X3 O4 H1 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 8X3 InChI InChI 1.03 "InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)" 8X3 InChIKey InChI 1.03 SUMDYPCJJOFFON-UHFFFAOYSA-N 8X3 SMILES_CANONICAL CACTVS 3.385 "OCC[S](O)(=O)=O" 8X3 SMILES CACTVS 3.385 "OCC[S](O)(=O)=O" 8X3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(CS(=O)(=O)O)O" 8X3 SMILES "OpenEye OEToolkits" 2.0.6 "C(CS(=O)(=O)O)O" # _pdbx_chem_comp_identifier.comp_id 8X3 _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 "2-oxidanylethanesulfonic 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 8X3 "Create component" 2017-10-30 PDBJ 8X3 "Modify name" 2017-11-01 PDBJ 8X3 "Initial release" 2019-02-13 RCSB 8X3 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 8X3 _pdbx_chem_comp_synonyms.name "2-oxidanylethanesulfonic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##