data_3SL
# 
_chem_comp.id                                    3SL 
_chem_comp.name                                  "(2R)-3-SULFOLACTIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H6 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(R)-2-HYDROXY-3-SULFOPROPANOIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-01-31 
_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                        170.141 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3SL 
_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        1VR0 
_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 
3SL O11 O11 O 0 1 N N N 25.629 44.992 210.416 -1.474 0.065  2.827  O11 3SL 1  
3SL C1  C1  C 0 1 N N N 24.862 44.669 209.487 -0.188 0.016  2.445  C1  3SL 2  
3SL O12 O12 O 0 1 N N N 23.859 45.328 209.113 0.657  -0.358 3.222  O12 3SL 3  
3SL C2  C2  C 0 1 N N R 25.186 43.403 208.788 0.199  0.429  1.049  C2  3SL 4  
3SL O2  O2  O 0 1 N N N 25.594 42.469 209.784 1.612  0.290  0.886  O2  3SL 5  
3SL C3  C3  C 0 1 N N N 23.951 42.972 208.022 -0.520 -0.461 0.035  C3  3SL 6  
3SL S   S   S 0 1 N N N 24.112 41.439 207.402 -0.053 0.035  -1.645 S   3SL 7  
3SL O3S O3S O 0 1 N N N 24.463 41.515 205.973 1.295  -0.303 -1.935 O3S 3SL 8  
3SL O1S O1S O 0 1 N N N 24.936 40.510 208.248 -0.606 1.297  -1.991 O1S 3SL 9  
3SL O2S O2S O 0 1 N N N 22.765 40.860 207.331 -0.839 -0.928 -2.523 O2S 3SL 10 
3SL H11 H11 H 0 1 N N N 26.387 44.494 210.699 -1.723 -0.199 3.723  H11 3SL 11 
3SL H2  H2  H 0 1 N N N 26.016 43.498 208.049 -0.084 1.469  0.885  H2  3SL 12 
3SL HO2 HO2 H 0 1 N N N 25.802 41.658 209.336 1.820  -0.641 1.039  HO2 3SL 13 
3SL H31 1H3 H 0 1 N N N 23.691 43.707 207.225 -0.237 -1.501 0.199  H31 3SL 14 
3SL H32 2H3 H 0 1 N N N 23.033 43.062 208.649 -1.598 -0.355 0.159  H32 3SL 15 
3SL H2S H2S H 0 1 N N N 22.857 39.983 206.977 -0.627 -0.708 -3.440 H2S 3SL 16 
# 
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 
3SL O11 C1  SING N N 1  
3SL O11 H11 SING N N 2  
3SL C1  O12 DOUB N N 3  
3SL C1  C2  SING N N 4  
3SL C2  O2  SING N N 5  
3SL C2  C3  SING N N 6  
3SL C2  H2  SING N N 7  
3SL O2  HO2 SING N N 8  
3SL C3  S   SING N N 9  
3SL C3  H31 SING N N 10 
3SL C3  H32 SING N N 11 
3SL S   O3S DOUB N N 12 
3SL S   O1S DOUB N N 13 
3SL S   O2S SING N N 14 
3SL O2S H2S SING N N 15 
# 
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 
3SL SMILES           ACDLabs              10.04 O=C(O)C(O)CS(=O)(=O)O                                                              
3SL InChI            InChI                1.02b InChI=1/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m0/s1/f/h5,7H 
3SL InChIKey         InChI                1.02b CQQGIWJSICOUON-UDYUCESTDQ                                                          
3SL SMILES_CANONICAL CACTVS               3.341 O[C@@H](C[S](O)(=O)=O)C(O)=O                                                       
3SL SMILES           CACTVS               3.341 O[CH](C[S](O)(=O)=O)C(O)=O                                                         
3SL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H](C(=O)O)O)S(=O)(=O)O                                                       
3SL SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(=O)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 
3SL "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2-hydroxy-3-sulfopropanoic acid"  
3SL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-hydroxy-3-sulfo-propanoic acid" 
# 
