data_SGL
# 
_chem_comp.id                                    SGL 
_chem_comp.name                                  1-HYDROXY-1-THIO-GLYCEROL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAS 
_chem_comp.formula                               "C3 H8 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        124.159 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SGL 
_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        1QFM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
SGL C1  C1  C 0 1 N N N 44.352 37.513 87.041 0.658  0.200  -0.381 C1  SGL 1  
SGL S1  S1  S 0 1 N N N 45.659 36.417 86.373 -0.326 -0.289 -1.824 S1  SGL 2  
SGL C2  C2  C 0 1 N N R 43.552 38.181 85.911 -0.052 -0.247 0.897  C2  SGL 3  
SGL O2  O2  O 0 1 N N N 42.259 38.562 86.404 -1.339 0.369  0.967  O2  SGL 4  
SGL C3  C3  C 0 1 N N N 43.378 37.268 84.695 0.778  0.165  2.113  C3  SGL 5  
SGL O3  O3  O 0 1 N N N 42.306 37.715 83.871 0.114  -0.252 3.308  O3  SGL 6  
SGL O4  O4  O 0 1 N N N 45.338 35.067 86.850 0.556  0.247  -2.941 O4  SGL 7  
SGL H11 1H1 H 0 1 N N N 43.684 36.969 87.749 0.774  1.284  -0.372 H11 SGL 8  
SGL H12 2H1 H 0 1 N N N 44.771 38.267 87.746 1.640  -0.269 -0.435 H12 SGL 9  
SGL H2  H2  H 0 1 N N N 44.129 39.075 85.579 -0.168 -1.331 0.887  H2  SGL 10 
SGL HO2 HO2 H 0 1 N N N 41.764 38.974 85.705 -1.191 1.324  0.973  HO2 SGL 11 
SGL H31 1H3 H 0 1 N N N 44.326 37.167 84.117 0.894  1.249  2.123  H31 SGL 12 
SGL H32 2H3 H 0 1 N N N 43.248 36.202 84.996 1.760  -0.304 2.059  H32 SGL 13 
SGL HO3 HO3 H 0 1 N N N 42.198 37.148 83.116 0.670  0.026  4.048  HO3 SGL 14 
SGL HO4 HO4 H 0 1 N N N 46.015 34.498 86.503 0.113  0.034  -3.774 HO4 SGL 15 
# 
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 
SGL C1 S1  SING N N 1  
SGL C1 C2  SING N N 2  
SGL C1 H11 SING N N 3  
SGL C1 H12 SING N N 4  
SGL S1 O4  SING N N 5  
SGL C2 O2  SING N N 6  
SGL C2 C3  SING N N 7  
SGL C2 H2  SING N N 8  
SGL O2 HO2 SING N N 9  
SGL C3 O3  SING N N 10 
SGL C3 H31 SING N N 11 
SGL C3 H32 SING N N 12 
SGL O3 HO3 SING N N 13 
SGL O4 HO4 SING N N 14 
# 
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 
SGL SMILES           ACDLabs              10.04 OCC(O)CSO                                            
SGL InChI            InChI                1.02b InChI=1/C3H8O3S/c4-1-3(5)2-7-6/h3-6H,1-2H2/t3-/m1/s1 
SGL InChIKey         InChI                1.02b DLQCXFUWHQZWJQ-GSVOUGTGBH                            
SGL SMILES_CANONICAL CACTVS               3.341 OC[C@@H](O)CSO                                       
SGL SMILES           CACTVS               3.341 OC[CH](O)CSO                                         
SGL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@H](CSO)O)O                                      
SGL SMILES           "OpenEye OEToolkits" 1.5.0 C(C(CSO)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 
SGL "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2,3-dihydroxypropane-1-sulfenic acid" 
SGL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R)-3-hydroxysulfanylpropane-1,2-diol      
# 
