data_SGC
# 
_chem_comp.id                                    SGC 
_chem_comp.name                                  4-DEOXY-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                     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                         GSD 
_chem_comp.formula_weight                        196.221 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SGC 
_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        1QJW 
_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 
SGC C1  C1  C 0 1 N N R 30.823 38.124 32.454 1.207  0.278  -1.304 C1  SGC 1  
SGC O1  O1  O 0 1 N Y N 31.841 38.663 31.617 2.198  -0.053 -2.278 O1  SGC 2  
SGC C2  C2  C 0 1 N N R 31.005 36.618 32.585 -0.158 -0.227 -1.776 C2  SGC 3  
SGC O2  O2  O 0 1 N N N 30.945 36.011 31.313 -0.477 0.363  -3.037 O2  SGC 4  
SGC C3  C3  C 0 1 N N R 29.923 36.036 33.505 -1.219 0.161  -0.741 C3  SGC 5  
SGC O3  O3  O 0 1 N N N 30.178 34.659 33.723 -2.472 -0.430 -1.093 O3  SGC 6  
SGC C4  C4  C 0 1 N N S 29.888 36.779 34.855 -0.773 -0.350 0.633  C4  SGC 7  
SGC C5  C5  C 0 1 N N R 29.818 38.293 34.612 0.637  0.166  0.923  C5  SGC 8  
SGC O5  O5  O 0 1 N N N 30.885 38.699 33.755 1.543  -0.330 -0.059 O5  SGC 9  
SGC C6  C6  C 0 1 N N N 29.934 39.057 35.922 1.077  -0.309 2.309  C6  SGC 10 
SGC O6  O6  O 0 1 N N N 30.074 40.435 35.654 2.394  0.174  2.582  O6  SGC 11 
SGC S4  S4  S 0 1 N N N 28.472 36.283 35.870 -1.915 0.255  1.906  S4  SGC 12 
SGC H1  H1  H 0 1 N N N 29.835 38.356 31.990 1.169  1.360  -1.179 H1  SGC 13 
SGC H1O H1O H 0 1 N N N 31.727 39.602 31.535 3.040  0.285  -1.947 H1O SGC 14 
SGC H2  H2  H 0 1 N N N 32.004 36.410 33.032 -0.129 -1.312 -1.879 H2  SGC 15 
SGC H2O H2O H 0 1 N N N 31.058 35.071 31.394 0.218  0.099  -3.654 H2O SGC 16 
SGC H3  H3  H 0 1 N N N 28.931 36.162 33.010 -1.323 1.245  -0.713 H3  SGC 17 
SGC H3O H3O H 0 1 N N N 29.508 34.298 34.292 -2.705 -0.090 -1.968 H3O SGC 18 
SGC H4  H4  H 0 1 N N N 30.820 36.511 35.404 -0.772 -1.440 0.633  H4  SGC 19 
SGC H5  H5  H 0 1 N N N 28.834 38.518 34.137 0.636  1.255  0.898  H5  SGC 20 
SGC H62 2H6 H 0 1 N N N 29.081 38.846 36.609 1.078  -1.399 2.335  H62 SGC 21 
SGC H61 1H6 H 0 1 N N N 30.757 38.667 36.565 0.386  0.071  3.061  H61 SGC 22 
SGC H6  H6  H 0 1 N N N 30.146 40.912 36.472 2.632  -0.147 3.463  H6  SGC 23 
SGC H4S H4S H 0 1 N N N 28.450 36.740 36.702 -3.064 -0.289 1.467  H4S SGC 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 
SGC C1 O1  SING N N 1  
SGC C1 C2  SING N N 2  
SGC C1 O5  SING N N 3  
SGC C1 H1  SING N N 4  
SGC O1 H1O SING N N 5  
SGC C2 O2  SING N N 6  
SGC C2 C3  SING N N 7  
SGC C2 H2  SING N N 8  
SGC O2 H2O SING N N 9  
SGC C3 O3  SING N N 10 
SGC C3 C4  SING N N 11 
SGC C3 H3  SING N N 12 
SGC O3 H3O SING N N 13 
SGC C4 C5  SING N N 14 
SGC C4 S4  SING N N 15 
SGC C4 H4  SING N N 16 
SGC C5 O5  SING N N 17 
SGC C5 C6  SING N N 18 
SGC C5 H5  SING N N 19 
SGC C6 O6  SING N N 20 
SGC C6 H62 SING N N 21 
SGC C6 H61 SING N N 22 
SGC O6 H6  SING N N 23 
SGC S4 H4S 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 
SGC SMILES           ACDLabs              10.04 OC1C(S)C(OC(O)C1O)CO                                                               
SGC 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 
SGC InChIKey         InChI                1.02b KGSURTOFVLAWDC-QZABAPFNBN                                                          
SGC SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1S                                        
SGC SMILES           CACTVS               3.341 OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1S                                                
SGC 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                                    
SGC 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 
SGC "SYSTEMATIC NAME" ACDLabs              10.04 4-thio-beta-D-glucopyranose                                     
SGC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-sulfanyl-oxane-2,3,4-triol 
# 
