data_ESA
# 
_chem_comp.id                                    ESA 
_chem_comp.name                                  "ETHANESULFONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H6 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-07-18 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        110.132 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ESA 
_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        1F9P 
_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 
ESA C1  C1  C 0 1 N N N 34.726 33.160 28.078 0.000  -0.148 2.389  C1  ESA 1  
ESA C2  C2  C 0 1 N N N 34.236 32.363 26.866 0.000  0.832  1.215  C2  ESA 2  
ESA S   S   S 0 1 N N N 33.068 33.368 25.884 0.000  -0.091 -0.345 S   ESA 3  
ESA O1  O1  O 0 1 N N N 32.313 34.265 26.781 1.243  -0.742 -0.568 O1  ESA 4  
ESA O2  O2  O 0 1 N N N 32.131 32.476 25.171 0.000  1.007  -1.398 O2  ESA 5  
ESA O3  O3  O 0 1 N N N 33.823 34.176 24.906 -1.243 -0.742 -0.568 O3  ESA 6  
ESA H11 1H1 H 0 1 N N N 33.992 33.942 28.323 0.000  0.406  3.327  H11 ESA 7  
ESA H12 2H1 H 0 1 N N N 35.694 33.626 27.843 -0.890 -0.776 2.338  H12 ESA 8  
ESA H13 3H1 H 0 1 N N N 34.844 32.485 28.938 0.890  -0.776 2.338  H13 ESA 9  
ESA H21 1H2 H 0 1 N N N 33.724 31.454 27.215 -0.890 1.459  1.266  H21 ESA 10 
ESA H22 2H2 H 0 1 N N N 35.097 32.091 26.238 0.890  1.459  1.266  H22 ESA 11 
ESA HO2 HO2 H 0 1 N N N 31.388 32.285 25.731 0.000  0.568  -2.260 HO2 ESA 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 
ESA C1 C2  SING N N 1  
ESA C1 H11 SING N N 2  
ESA C1 H12 SING N N 3  
ESA C1 H13 SING N N 4  
ESA C2 S   SING N N 5  
ESA C2 H21 SING N N 6  
ESA C2 H22 SING N N 7  
ESA S  O1  DOUB N N 8  
ESA S  O2  SING N N 9  
ESA S  O3  DOUB N N 10 
ESA 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 
ESA SMILES           ACDLabs              10.04 O=S(=O)(O)CC                                          
ESA InChI            InChI                1.02b InChI=1/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/f/h3H 
ESA InChIKey         InChI                1.02b CCIVGXIOQKPBKL-TULZNQERCB                             
ESA SMILES_CANONICAL CACTVS               3.341 CC[S](O)(=O)=O                                        
ESA SMILES           CACTVS               3.341 CC[S](O)(=O)=O                                        
ESA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCS(=O)(=O)O                                          
ESA SMILES           "OpenEye OEToolkits" 1.5.0 CCS(=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 
ESA "SYSTEMATIC NAME" ACDLabs              10.04 "ethanesulfonic acid" 
ESA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethanesulfonic acid" 
# 
