data_1HS
# 
_chem_comp.id                                    1HS 
_chem_comp.name                                  "2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H12 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-03-18 
_chem_comp.pdbx_modified_date                    2013-03-22 
_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                        200.276 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1HS 
_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        4ITU 
_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 
1HS CAK CAK C 0 1 N N N 43.212 151.975 84.440 5.073  -1.146 0.109  CAK 1HS 1  
1HS CAJ CAJ C 0 1 N N S 41.744 151.778 84.099 4.022  -0.091 -0.245 CAJ 1HS 2  
1HS OAC OAC O 0 1 N N N 41.492 152.245 82.777 4.273  1.100  0.503  OAC 1HS 3  
1HS CAI CAI C 0 1 N N N 40.838 152.484 85.098 2.629  -0.624 0.095  CAI 1HS 4  
1HS SAH SAH S 0 1 N N N 41.121 154.285 85.066 1.375  0.563  -0.460 SAH 1HS 5  
1HS CAG CAG C 0 1 N N N 40.158 154.716 86.554 -0.182 -0.232 0.023  CAG 1HS 6  
1HS CAF CAF C 0 1 N N N 38.668 154.443 86.409 -1.357 0.660  -0.383 CAF 1HS 7  
1HS SAE SAE S 0 1 N N N 37.777 154.843 87.951 -2.914 -0.135 0.100  SAE 1HS 8  
1HS OAD OAD O 0 1 N N N 38.078 156.252 88.396 -3.143 -1.300 -0.681 OAD 1HS 9  
1HS OAL OAL O 0 1 N N N 36.370 154.667 87.717 -3.041 -0.166 1.515  OAL 1HS 10 
1HS OAB OAB O 0 1 N N N 38.220 153.875 89.008 -3.994 0.838  -0.352 OAB 1HS 11 
1HS H1  H1  H 0 1 N N N 43.403 151.614 85.461 4.882  -2.055 -0.462 H1  1HS 12 
1HS H2  H2  H 0 1 N N N 43.833 151.410 83.729 6.065  -0.766 -0.133 H2  1HS 13 
1HS H3  H3  H 0 1 N N N 43.463 153.044 84.377 5.019  -1.369 1.175  H3  1HS 14 
1HS H4  H4  H 0 1 N N N 41.527 150.701 84.149 4.076  0.131  -1.311 H4  1HS 15 
1HS H5  H5  H 0 1 N N N 40.574 152.121 82.566 4.240  0.976  1.462  H5  1HS 16 
1HS H6  H6  H 0 1 N N N 39.788 152.279 84.841 2.473  -1.579 -0.407 H6  1HS 17 
1HS H7  H7  H 0 1 N N N 41.049 152.103 86.108 2.546  -0.763 1.173  H7  1HS 18 
1HS H8  H8  H 0 1 N N N 40.540 154.126 87.400 -0.268 -1.196 -0.477 H8  1HS 19 
1HS H9  H9  H 0 1 N N N 40.298 155.787 86.762 -0.194 -0.380 1.103  H9  1HS 20 
1HS H10 H10 H 0 1 N N N 38.267 155.060 85.591 -1.271 1.624  0.117  H10 1HS 21 
1HS H11 H11 H 0 1 N N N 38.518 153.379 86.173 -1.345 0.808  -1.463 H11 1HS 22 
1HS H12 H12 H 0 1 N N N 37.477 153.356 89.294 -4.894 0.544  -0.159 H12 1HS 23 
# 
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 
1HS OAC CAJ SING N N 1  
1HS CAJ CAK SING N N 2  
1HS CAJ CAI SING N N 3  
1HS SAH CAI SING N N 4  
1HS SAH CAG SING N N 5  
1HS CAF CAG SING N N 6  
1HS CAF SAE SING N N 7  
1HS OAL SAE DOUB N N 8  
1HS SAE OAD DOUB N N 9  
1HS SAE OAB SING N N 10 
1HS CAK H1  SING N N 11 
1HS CAK H2  SING N N 12 
1HS CAK H3  SING N N 13 
1HS CAJ H4  SING N N 14 
1HS OAC H5  SING N N 15 
1HS CAI H6  SING N N 16 
1HS CAI H7  SING N N 17 
1HS CAG H8  SING N N 18 
1HS CAG H9  SING N N 19 
1HS CAF H10 SING N N 20 
1HS CAF H11 SING N N 21 
1HS OAB H12 SING N N 22 
# 
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 
1HS SMILES           ACDLabs              12.01 "O=S(=O)(O)CCSCC(O)C"                                                             
1HS InChI            InChI                1.03  "InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/t5-/m0/s1" 
1HS InChIKey         InChI                1.03  QWNJCCLFGYAGRK-YFKPBYRVSA-N                                                       
1HS SMILES_CANONICAL CACTVS               3.370 "C[C@H](O)CSCC[S](O)(=O)=O"                                                       
1HS SMILES           CACTVS               3.370 "C[CH](O)CSCC[S](O)(=O)=O"                                                        
1HS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](CSCCS(=O)(=O)O)O"                                                        
1HS SMILES           "OpenEye OEToolkits" 1.7.6 "CC(CSCCS(=O)(=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 
1HS "SYSTEMATIC NAME" ACDLabs              12.01 "2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid" 
1HS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(2S)-2-oxidanylpropyl]sulfanylethanesulfonic 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 
1HS "Create component" 2013-03-18 RCSB 
1HS "Initial release"  2013-03-27 RCSB 
# 
