data_GLT
# 
_chem_comp.id                                    GLT 
_chem_comp.name                                  5-DEOXY-5-THIO-ALPHA-D-GLUCOSE 
_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                         ? 
_chem_comp.formula_weight                        196.221 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GLT 
_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        1XLI 
_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 
GLT C1  C1  C 0 1 N N S 44.194 37.694 -0.479 1.582  -0.077 -0.897 C1  GLT 1  
GLT C2  C2  C 0 1 N N R 43.383 38.812 0.095  0.350  -0.514 -1.691 C2  GLT 2  
GLT C3  C3  C 0 1 N N S 42.639 38.664 1.412  -0.886 0.220  -1.183 C3  GLT 3  
GLT C4  C4  C 0 1 N N S 41.890 37.384 1.644  -1.248 -0.250 0.222  C4  GLT 4  
GLT C5  C5  C 0 1 N N R 42.670 36.101 1.356  -0.186 0.213  1.219  C5  GLT 5  
GLT C6  C6  C 0 1 N N N 41.686 34.954 1.388  -0.618 -0.163 2.638  C6  GLT 6  
GLT S5  S5  S 0 1 N N N 43.258 36.162 -0.343 1.392  -0.593 0.833  S5  GLT 7  
GLT O1  O1  O 0 1 N Y N 45.453 37.421 0.153  1.712  1.343  -0.959 O1  GLT 8  
GLT O2  O2  O 0 1 N N N 43.923 40.092 -0.092 0.545  -0.210 -3.074 O2  GLT 9  
GLT O3  O3  O 0 1 N N N 41.811 39.731 1.859  -1.982 -0.037 -2.063 O3  GLT 10 
GLT O4  O4  O 0 1 N N N 41.551 37.195 3.056  -2.516 0.295  0.592  O4  GLT 11 
GLT O6  O6  O 0 1 N N N 42.349 33.806 0.885  0.375  0.268  3.569  O6  GLT 12 
GLT H1  H1  H 0 1 N N N 44.407 38.033 -1.519 2.472  -0.543 -1.320 H1  GLT 13 
GLT H2  H2  H 0 1 N N N 42.517 38.677 -0.595 0.207  -1.588 -1.574 H2  GLT 14 
GLT H3  H3  H 0 1 N N N 43.564 38.672 2.034  -0.685 1.291  -1.163 H3  GLT 15 
GLT H4  H4  H 0 1 N N N 41.024 37.512 0.952  -1.305 -1.338 0.235  H4  GLT 16 
GLT H5  H5  H 0 1 N N N 43.502 35.987 2.089  -0.069 1.295  1.150  H5  GLT 17 
GLT H61 1H6 H 0 1 N N N 41.242 34.791 2.397  -0.736 -1.244 2.707  H61 GLT 18 
GLT H62 2H6 H 0 1 N N N 40.738 35.180 0.846  -1.568 0.320  2.869  H62 GLT 19 
GLT HO1 HO1 H 0 1 N N N 45.968 36.710 -0.211 2.497  1.575  -0.444 HO1 GLT 20 
GLT HO2 HO2 H 0 1 N N N 43.407 40.802 0.272  1.330  -0.698 -3.359 HO2 GLT 21 
GLT HO3 HO3 H 0 1 N N N 41.346 39.638 2.682  -1.722 0.287  -2.936 HO3 GLT 22 
GLT HO4 HO4 H 0 1 N N N 41.077 36.384 3.202  -3.159 -0.026 -0.054 HO4 GLT 23 
GLT HO6 HO6 H 0 1 N N N 41.730 33.085 0.905  0.064  0.012  4.448  HO6 GLT 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 
GLT C1 C2  SING N N 1  
GLT C1 S5  SING N N 2  
GLT C1 O1  SING N N 3  
GLT C1 H1  SING N N 4  
GLT C2 C3  SING N N 5  
GLT C2 O2  SING N N 6  
GLT C2 H2  SING N N 7  
GLT C3 C4  SING N N 8  
GLT C3 O3  SING N N 9  
GLT C3 H3  SING N N 10 
GLT C4 C5  SING N N 11 
GLT C4 O4  SING N N 12 
GLT C4 H4  SING N N 13 
GLT C5 C6  SING N N 14 
GLT C5 S5  SING N N 15 
GLT C5 H5  SING N N 16 
GLT C6 O6  SING N N 17 
GLT C6 H61 SING N N 18 
GLT C6 H62 SING N N 19 
GLT O1 HO1 SING N N 20 
GLT O2 HO2 SING N N 21 
GLT O3 HO3 SING N N 22 
GLT O4 HO4 SING N N 23 
GLT 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 
GLT SMILES           ACDLabs              10.04 OC1C(O)C(SC(O)C1O)CO                                                            
GLT InChI            InChI                1.02b InChI=1/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 
GLT InChIKey         InChI                1.02b KNWYARBAEIMVMZ-DVKNGEFBBA                                                       
GLT SMILES_CANONICAL CACTVS               3.341 OC[C@H]1S[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O                                      
GLT SMILES           CACTVS               3.341 OC[CH]1S[CH](O)[CH](O)[CH](O)[CH]1O                                             
GLT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](S1)O)O)O)O)O                                  
GLT SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(S1)O)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 
GLT "SYSTEMATIC NAME" ACDLabs              10.04 5-thio-alpha-D-glucopyranose                            
GLT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3R,4S,5S,6R)-6-(hydroxymethyl)thiane-2,3,4,5-tetrol 
# 
