data_GS1
# 
_chem_comp.id                                    GS1 
_chem_comp.name                                  1-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                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        196.221 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GS1 
_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 
GS1 C1  C1  C 0 1 N N S -7.725 10.395 60.295 0.713  0.308  -0.974 C1  GS1 1  
GS1 S1  S1  S 0 1 N Y N -9.031 10.378 59.022 1.838  -0.141 -2.324 S1  GS1 2  
GS1 C2  C2  C 0 1 N N R -8.182 9.573  61.508 -0.697 -0.183 -1.304 C2  GS1 3  
GS1 O2  O2  O 0 1 N N N -9.291 10.185 62.099 -1.132 0.399  -2.534 O2  GS1 4  
GS1 C3  C3  C 0 1 N N S -7.052 9.477  62.534 -1.647 0.228  -0.174 C3  GS1 5  
GS1 O3  O3  O 0 1 N N N -7.415 8.589  63.549 -2.935 -0.349 -0.395 O3  GS1 6  
GS1 C4  C4  C 0 1 N N S -5.744 9.004  61.886 -1.074 -0.275 1.155  C4  GS1 7  
GS1 O4  O4  O 0 1 N N N -4.668 9.130  62.844 -1.865 0.223  2.236  O4  GS1 8  
GS1 C5  C5  C 0 1 N N R -5.428 9.841  60.637 0.364  0.225  1.299  C5  GS1 9  
GS1 O5  O5  O 0 1 N N N -6.545 9.820  59.725 1.163  -0.292 0.238  O5  GS1 10 
GS1 C6  C6  C 0 1 N N N -4.226 9.323  59.872 0.933  -0.243 2.640  C6  GS1 11 
GS1 O6  O6  O 0 1 N N N -3.036 9.491  60.624 2.276  0.226  2.777  O6  GS1 12 
GS1 H1  H1  H 0 1 N N N -7.516 11.437 60.631 0.701  1.392  -0.858 H1  GS1 13 
GS1 HS1 HS1 H 0 1 N N N -8.748 10.886 58.271 2.987  0.374  -1.852 HS1 GS1 14 
GS1 H2  H2  H 0 1 N N N -8.455 8.547  61.166 -0.692 -1.269 -1.397 H2  GS1 15 
GS1 HO2 HO2 H 0 1 N N N -9.573 9.676  62.849 -0.504 0.119  -3.213 HO2 GS1 16 
GS1 H3  H3  H 0 1 N N N -6.883 10.494 62.957 -1.734 1.315  -0.147 H3  GS1 17 
GS1 HO3 HO3 H 0 1 N N N -6.713 8.529  64.186 -3.250 -0.015 -1.246 HO3 GS1 18 
GS1 H4  H4  H 0 1 N N N -5.854 7.938  61.577 -1.086 -1.365 1.167  H4  GS1 19 
GS1 HO4 HO4 H 0 1 N N N -3.858 8.837  62.442 -2.763 -0.108 2.102  HO4 GS1 20 
GS1 H5  H5  H 0 1 N N N -5.213 10.870 61.007 0.374  1.314  1.262  H5  GS1 21 
GS1 H61 1H6 H 0 1 N N N -4.365 8.263  59.553 0.923  -1.332 2.678  H61 GS1 22 
GS1 H62 2H6 H 0 1 N N N -4.145 9.792  58.864 0.324  0.154  3.452  H62 GS1 23 
GS1 HO6 HO6 H 0 1 N N N -2.282 9.166  60.144 2.596  -0.090 3.633  HO6 GS1 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 
GS1 C1 S1  SING N N 1  
GS1 C1 C2  SING N N 2  
GS1 C1 O5  SING N N 3  
GS1 C1 H1  SING N N 4  
GS1 S1 HS1 SING N N 5  
GS1 C2 O2  SING N N 6  
GS1 C2 C3  SING N N 7  
GS1 C2 H2  SING N N 8  
GS1 O2 HO2 SING N N 9  
GS1 C3 O3  SING N N 10 
GS1 C3 C4  SING N N 11 
GS1 C3 H3  SING N N 12 
GS1 O3 HO3 SING N N 13 
GS1 C4 O4  SING N N 14 
GS1 C4 C5  SING N N 15 
GS1 C4 H4  SING N N 16 
GS1 O4 HO4 SING N N 17 
GS1 C5 O5  SING N N 18 
GS1 C5 C6  SING N N 19 
GS1 C5 H5  SING N N 20 
GS1 C6 O6  SING N N 21 
GS1 C6 H61 SING N N 22 
GS1 C6 H62 SING N N 23 
GS1 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 
GS1 SMILES           ACDLabs              10.04 OC1C(O)C(OC(S)C1O)CO                                                               
GS1 InChI            InChI                1.02b InChI=1/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-10,12H,1H2/t2-,3-,4+,5-,6+/m1/s1 
GS1 InChIKey         InChI                1.02b JUSMHIGDXPKSID-DVKNGEFBBL                                                          
GS1 SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1O                                        
GS1 SMILES           CACTVS               3.341 OC[CH]1O[CH](S)[CH](O)[CH](O)[CH]1O                                                
GS1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S)O)O)O)O                                    
GS1 SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)S)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 
GS1 "SYSTEMATIC NAME" ACDLabs              10.04 1-thio-beta-D-glucopyranose                                     
GS1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-sulfanyl-oxane-3,4,5-triol 
# 
