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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)/f/h3,5H 
SAT InChIKey         InChI                1.02b AGGIJOLULBJGTQ-URFANOEDCB                                      
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                                            
# 
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" 
# 
