data_9SB # _chem_comp.id 9SB _chem_comp.name "2-bromanylethanesulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C2 H5 Br O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-07 _chem_comp.pdbx_modified_date 2017-08-25 _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 189.028 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9SB _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 5ODQ _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 9SB C1 C1 C 0 1 N N N 27.288 -32.413 17.518 -0.574 0.616 -0.000 C1 9SB 1 9SB C2 C2 C 0 1 N N N 27.909 -32.590 16.141 0.401 -0.563 0.000 C2 9SB 2 9SB BR1 BR1 BR 0 0 N N N 26.085 -33.977 17.874 -2.420 -0.060 0.000 BR1 9SB 3 9SB S2 S1 S 0 1 N N N 29.062 -31.422 15.906 2.104 0.061 -0.000 S2 9SB 4 9SB O1S O1 O 0 1 N N N 30.337 -31.854 16.516 2.404 0.694 1.237 O1S 9SB 5 9SB O2S O2 O 0 1 N N N 28.625 -30.149 16.523 2.968 -1.192 0.000 O2S 9SB 6 9SB O3S O3 O 0 1 N N N 29.263 -31.218 14.458 2.404 0.693 -1.237 O3S 9SB 7 9SB H1 H1 H 0 1 N N N 28.080 -32.372 18.280 -0.410 1.224 0.890 H1 9SB 8 9SB H2 H2 H 0 1 N N N 26.704 -31.481 17.545 -0.410 1.223 -0.890 H2 9SB 9 9SB H3 H3 H 0 1 N N N 27.129 -32.496 15.371 0.236 -1.170 0.890 H3 9SB 10 9SB H4 H4 H 0 1 N N N 28.374 -33.585 16.073 0.236 -1.171 -0.890 H4 9SB 11 9SB H5 H5 H 0 1 N N N 28.568 -29.476 15.855 3.918 -1.014 0.000 H5 9SB 12 # 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 9SB O3S S2 DOUB N N 1 9SB S2 C2 SING N N 2 9SB S2 O1S DOUB N N 3 9SB S2 O2S SING N N 4 9SB C2 C1 SING N N 5 9SB C1 BR1 SING N N 6 9SB C1 H1 SING N N 7 9SB C1 H2 SING N N 8 9SB C2 H3 SING N N 9 9SB C2 H4 SING N N 10 9SB O2S H5 SING N N 11 # 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 9SB InChI InChI 1.03 "InChI=1S/C2H5BrO3S/c3-1-2-7(4,5)6/h1-2H2,(H,4,5,6)" 9SB InChIKey InChI 1.03 OQFSYHWITGFERZ-UHFFFAOYSA-N 9SB SMILES_CANONICAL CACTVS 3.385 "O[S](=O)(=O)CCBr" 9SB SMILES CACTVS 3.385 "O[S](=O)(=O)CCBr" 9SB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(CBr)S(=O)(=O)O" 9SB SMILES "OpenEye OEToolkits" 2.0.6 "C(CBr)S(=O)(=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 9SB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-bromanylethanesulfonic 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 9SB "Create component" 2017-07-07 EBI 9SB "Initial release" 2017-08-30 RCSB #