data_SAT # _chem_comp.id SAT _chem_comp.name "sulfoacetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C2 H4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-10-18 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 140.115 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SAT _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 2RKE _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 SAT O5 O5 O 0 1 N N N 2.243 -3.819 9.081 -1.131 0.711 -1.237 O5 SAT 1 SAT S1 S1 S 0 1 N N N 1.654 -4.896 8.263 -0.986 0.027 0.000 S1 SAT 2 SAT O3 O3 O 0 1 N N N 0.185 -4.739 8.228 -1.131 0.711 1.237 O3 SAT 3 SAT O4 O4 O 0 1 N N N 2.177 -4.798 6.897 -2.117 -0.991 -0.000 O4 SAT 4 SAT C2 C2 C 0 1 N N N 2.040 -6.397 8.897 0.526 -0.975 -0.000 C2 SAT 5 SAT C1 C1 C 0 1 N N N 3.497 -6.782 8.722 1.730 -0.069 -0.000 C1 SAT 6 SAT O1 O1 O 0 1 N N N 3.852 -7.334 7.660 1.583 1.130 0.000 O1 SAT 7 SAT O2 O2 O 0 1 N N N 4.295 -6.576 9.659 2.965 -0.594 -0.000 O2 SAT 8 SAT HO4 HO4 H 0 1 N N N 1.454 -4.777 6.281 -3.000 -0.598 -0.000 HO4 SAT 9 SAT H21 1H2 H 0 1 N N N 1.820 -6.378 9.975 0.545 -1.605 0.890 H21 SAT 10 SAT H22 2H2 H 0 1 N N N 1.443 -7.141 8.349 0.545 -1.604 -0.890 H22 SAT 11 SAT HO2 HO2 H 0 1 N N N 5.156 -6.898 9.419 3.706 0.027 -0.000 HO2 SAT 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 SAT O5 S1 DOUB N N 1 SAT S1 O3 DOUB N N 2 SAT S1 O4 SING N N 3 SAT S1 C2 SING N N 4 SAT C2 C1 SING N N 5 SAT C1 O1 DOUB N N 6 SAT C1 O2 SING N N 7 SAT O4 HO4 SING N N 8 SAT C2 H21 SING N N 9 SAT C2 H22 SING N N 10 SAT O2 HO2 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 SAT SMILES ACDLabs 10.04 "O=C(O)CS(=O)(=O)O" SAT SMILES_CANONICAL CACTVS 3.341 "OC(=O)C[S](O)(=O)=O" SAT SMILES CACTVS 3.341 "OC(=O)C[S](O)(=O)=O" SAT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(=O)O)S(=O)(=O)O" SAT SMILES "OpenEye OEToolkits" 1.5.0 "C(C(=O)O)S(=O)(=O)O" SAT InChI InChI 1.03 "InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)" SAT InChIKey InChI 1.03 AGGIJOLULBJGTQ-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 SAT "SYSTEMATIC NAME" ACDLabs 10.04 "sulfoacetic acid" SAT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-sulfoethanoic 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 SAT "Create component" 2007-10-18 RCSB SAT "Modify descriptor" 2011-06-04 RCSB #