data_GS4
# 
_chem_comp.id                                    GS4 
_chem_comp.name                                  4-THIO-BETA-D-GLUCOPYRANOSE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H12 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-11-26 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      SGC 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        196.221 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GS4 
_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        1KFG 
_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 
GS4 C1  C1  C 0 1 N N R 0.924  4.508  71.612 1.207  0.278  -1.304 C1  GS4 1  
GS4 O1  O1  O 0 1 N Y N -0.379 4.686  71.175 2.198  -0.053 -2.278 O1  GS4 2  
GS4 C2  C2  C 0 1 N N R 1.110  5.186  72.969 -0.158 -0.227 -1.776 C2  GS4 3  
GS4 O2  O2  O 0 1 N N N 0.912  6.562  72.829 -0.477 0.363  -3.037 O2  GS4 4  
GS4 C3  C3  C 0 1 N N R 2.523  4.917  73.493 -1.219 0.161  -0.741 C3  GS4 5  
GS4 O3  O3  O 0 1 N N N 2.669  5.462  74.772 -2.472 -0.430 -1.093 O3  GS4 6  
GS4 C4  C4  C 0 1 N N S 2.794  3.408  73.531 -0.773 -0.350 0.633  C4  GS4 7  
GS4 S4  S4  S 0 1 N N N 4.454  3.019  74.154 -1.915 0.255  1.906  S4  GS4 8  
GS4 C5  C5  C 0 1 N N R 2.555  2.842  72.125 0.637  0.166  0.923  C5  GS4 9  
GS4 O5  O5  O 0 1 N N N 1.192  3.099  71.718 1.543  -0.330 -0.059 O5  GS4 10 
GS4 C6  C6  C 0 1 N N N 2.807  1.347  72.005 1.077  -0.309 2.309  C6  GS4 11 
GS4 O6  O6  O 0 1 N N N 1.778  0.593  72.625 2.394  0.174  2.582  O6  GS4 12 
GS4 H1  H1  H 0 1 N N N 1.634  4.966  70.885 1.169  1.360  -1.179 H1  GS4 13 
GS4 HO1 HO1 H 0 1 N N N -0.494 4.264  70.331 3.040  0.285  -1.947 HO1 GS4 14 
GS4 H2  H2  H 0 1 N N N 0.369  4.775  73.694 -0.129 -1.312 -1.879 H2  GS4 15 
GS4 HO2 HO2 H 0 1 N N N 1.027  6.983  73.672 0.218  0.099  -3.654 HO2 GS4 16 
GS4 H3  H3  H 0 1 N N N 3.259  5.397  72.807 -1.323 1.245  -0.713 H3  GS4 17 
GS4 HO3 HO3 H 0 1 N N N 3.545  5.295  75.097 -2.705 -0.090 -1.968 HO3 GS4 18 
GS4 H4  H4  H 0 1 N N N 2.092  2.925  74.251 -0.772 -1.440 0.633  H4  GS4 19 
GS4 HS4 HS4 H 0 1 N N N 4.621  2.084  74.177 -3.064 -0.289 1.467  HS4 GS4 20 
GS4 H5  H5  H 0 1 N N N 3.291  3.359  71.466 0.636  1.255  0.898  H5  GS4 21 
GS4 H61 1H6 H 0 1 N N N 2.951  1.042  70.942 1.078  -1.399 2.335  H61 GS4 22 
GS4 H62 2H6 H 0 1 N N N 3.811  1.069  72.402 0.386  0.071  3.061  H62 GS4 23 
GS4 HO6 HO6 H 0 1 N N N 1.935  -0.340 72.550 2.632  -0.147 3.463  HO6 GS4 24 
# 
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 
GS4 C1 O1  SING N N 1  
GS4 C1 C2  SING N N 2  
GS4 C1 O5  SING N N 3  
GS4 C1 H1  SING N N 4  
GS4 O1 HO1 SING N N 5  
GS4 C2 O2  SING N N 6  
GS4 C2 C3  SING N N 7  
GS4 C2 H2  SING N N 8  
GS4 O2 HO2 SING N N 9  
GS4 C3 O3  SING N N 10 
GS4 C3 C4  SING N N 11 
GS4 C3 H3  SING N N 12 
GS4 O3 HO3 SING N N 13 
GS4 C4 S4  SING N N 14 
GS4 C4 C5  SING N N 15 
GS4 C4 H4  SING N N 16 
GS4 S4 HS4 SING N N 17 
GS4 C5 O5  SING N N 18 
GS4 C5 C6  SING N N 19 
GS4 C5 H5  SING N N 20 
GS4 C6 O6  SING N N 21 
GS4 C6 H61 SING N N 22 
GS4 C6 H62 SING N N 23 
GS4 O6 HO6 SING N N 24 
# 
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 
GS4 SMILES           ACDLabs              10.04 OC1C(S)C(OC(O)C1O)CO                                                               
GS4 InChI            InChI                1.02b InChI=1/C6H12O5S/c7-1-2-5(12)3(8)4(9)6(10)11-2/h2-10,12H,1H2/t2-,3-,4-,5-,6-/m1/s1 
GS4 InChIKey         InChI                1.02b KGSURTOFVLAWDC-QZABAPFNBN                                                          
GS4 SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1S                                        
GS4 SMILES           CACTVS               3.341 OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1S                                                
GS4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)S)O                                    
GS4 SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)O)O)O)S)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 
GS4 "SYSTEMATIC NAME" ACDLabs              10.04 4-thio-beta-D-glucopyranose                                     
GS4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-sulfanyl-oxane-2,3,4-triol 
# 
