data_TDG
# 
_chem_comp.id                                    TDG 
_chem_comp.name                                  THIODIGALACTOSIDE 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H22 O10 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                        358.362 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TDG 
_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        1LT5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
TDG C1     C1     C 0 1 N N S 14.858 -25.203 19.751 -0.553 -0.331 -1.349 C1     TDG 1  
TDG S1     S1     S 0 1 N N N 16.518 -25.498 20.345 -1.719 0.001  -0.000 S1     TDG 2  
TDG C2     C2     C 0 1 N N R 13.806 -25.881 20.566 -1.332 -0.653 -2.626 C2     TDG 3  
TDG O2     O2     O 0 1 N N N 14.059 -27.278 20.521 -2.174 -1.785 -2.400 O2     TDG 4  
TDG C3     C3     C 0 1 N N S 12.429 -25.563 19.981 -0.340 -0.966 -3.751 C3     TDG 5  
TDG O3     O3     O 0 1 N N N 11.467 -26.195 20.757 -1.046 -1.123 -4.984 O3     TDG 6  
TDG C4     C4     C 0 1 N N R 12.193 -24.050 20.022 0.650  0.197  -3.867 C4     TDG 7  
TDG O4     O4     O 0 1 N N N 12.175 -23.558 21.321 -0.037 1.369  -4.308 O4     TDG 8  
TDG C5     C5     C 0 1 N N R 13.273 -23.413 19.217 1.281  0.453  -2.497 C5     TDG 9  
TDG O5     O5     O 0 1 N N N 14.552 -23.795 19.807 0.267  0.815  -1.560 O5     TDG 10 
TDG C6     C6     C 0 1 N N N 13.128 -21.941 19.247 2.298  1.591  -2.609 C6     TDG 11 
TDG O6     O6     O 0 1 N N N 14.167 -21.452 18.452 2.890  1.829  -1.330 O6     TDG 12 
TDG "C1'"  "C1'"  C 0 1 N N S 17.452 -24.422 19.289 -0.554 0.333  1.349  "C1'"  TDG 13 
TDG "C2'"  "C2'"  C 0 1 N N R 18.915 -24.392 19.676 -1.333 0.652  2.627  "C2'"  TDG 14 
TDG "O2'"  "O2'"  O 0 1 N N N 19.094 -23.914 21.004 -2.175 1.785  2.403  "O2'"  TDG 15 
TDG "C3'"  "C3'"  C 0 1 N N S 19.685 -23.481 18.696 -0.340 0.965  3.752  "C3'"  TDG 16 
TDG "O3'"  "O3'"  O 0 1 N N N 21.061 -23.549 19.040 -1.043 1.120  4.986  "O3'"  TDG 17 
TDG "C4'"  "C4'"  C 0 1 N N R 19.458 -23.977 17.280 0.651  -0.197 3.867  "C4'"  TDG 18 
TDG "O4'"  "O4'"  O 0 1 N N N 19.965 -25.307 17.046 -0.035 -1.371 4.305  "O4'"  TDG 19 
TDG "C5'"  "C5'"  C 0 1 N N R 17.983 -23.954 17.006 1.280  -0.453 2.495  "C5'"  TDG 20 
TDG "O5'"  "O5'"  O 0 1 N N N 17.332 -24.850 17.906 0.266  -0.814 1.559  "O5'"  TDG 21 
TDG "C6'"  "C6'"  C 0 1 N N N 17.668 -24.365 15.621 2.296  -1.592 2.608  "C6'"  TDG 22 
TDG "O6'"  "O6'"  O 0 1 N N N 16.258 -24.260 15.480 2.890  -1.828 1.330  "O6'"  TDG 23 
TDG H1     H1     H 0 1 N N N 14.844 -25.608 18.712 0.074  -1.182 -1.083 H1     TDG 24 
TDG H2     H2     H 0 1 N N N 13.825 -25.526 21.623 -1.943 0.204  -2.906 H2     TDG 25 
TDG HO2    HO2    H 0 1 N N N 13.389 -27.709 21.039 -2.776 -1.547 -1.682 HO2    TDG 26 
TDG H3     H3     H 0 1 N N N 12.371 -25.916 18.925 0.198  -1.884 -3.519 H3     TDG 27 
TDG HO3    HO3    H 0 1 N N N 10.611 -25.997 20.393 -1.665 -1.855 -4.860 HO3    TDG 28 
TDG H4     H4     H 0 1 N N N 11.190 -23.811 19.595 1.431  -0.057 -4.584 H4     TDG 29 
TDG HO4    HO4    H 0 1 N N N 12.028 -22.619 21.346 -0.422 1.160  -5.170 HO4    TDG 30 
TDG H5     H5     H 0 1 N N N 13.214 -23.749 18.155 1.784  -0.450 -2.155 H5     TDG 31 
TDG H61    1H6    H 0 1 N N N 12.118 -21.582 18.938 1.795  2.495  -2.951 H61    TDG 32 
TDG H62    2H6    H 0 1 N N N 13.109 -21.512 20.276 3.074  1.315  -3.323 H62    TDG 33 
TDG HO6    HO6    H 0 1 N N N 14.073 -20.506 18.471 3.523  2.551  -1.446 HO6    TDG 34 
TDG "H1'"  "H1'"  H 0 1 N N N 17.035 -23.394 19.406 0.073  1.184  1.085  "H1'"  TDG 35 
TDG "H2'"  "H2'"  H 0 1 N N N 19.308 -25.434 19.626 -1.944 -0.205 2.907  "H2'"  TDG 36 
TDG "HO2'" "'HO2" H 0 0 N N N 20.012 -23.895 21.246 -2.782 1.545  1.689  "HO2'" TDG 37 
TDG "H3'"  "H3'"  H 0 1 N N N 19.333 -22.424 18.757 0.198  1.884  3.520  "H3'"  TDG 38 
TDG "HO3'" "'HO3" H 0 0 N N N 21.534 -22.988 18.436 -1.654 1.860  4.869  "HO3'" TDG 39 
TDG "H4'"  "H4'"  H 0 1 N N N 20.019 -23.301 16.594 1.431  0.058  4.584  "H4'"  TDG 40 
TDG "HO4'" "'HO4" H 0 0 N N N 19.822 -25.617 16.159 -0.415 -1.166 5.170  "HO4'" TDG 41 
TDG "H5'"  "H5'"  H 0 1 N N N 17.626 -22.907 17.146 1.784  0.449  2.154  "H5'"  TDG 42 
TDG "H6'1" "1H6'" H 0 0 N N N 18.232 -23.790 14.850 3.071  -1.317 3.324  "H6'1" TDG 43 
TDG "H6'2" "2H6'" H 0 0 N N N 18.064 -25.373 15.358 1.791  -2.496 2.948  "H6'2" TDG 44 
TDG "HO6'" "'HO6" H 0 0 N N N 16.055 -24.524 14.590 3.522  -2.551 1.446  "HO6'" TDG 45 
# 
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 
TDG C1    S1     SING N N 1  
TDG C1    C2     SING N N 2  
TDG C1    O5     SING N N 3  
TDG C1    H1     SING N N 4  
TDG S1    "C1'"  SING N N 5  
TDG C2    O2     SING N N 6  
TDG C2    C3     SING N N 7  
TDG C2    H2     SING N N 8  
TDG O2    HO2    SING N N 9  
TDG C3    O3     SING N N 10 
TDG C3    C4     SING N N 11 
TDG C3    H3     SING N N 12 
TDG O3    HO3    SING N N 13 
TDG C4    O4     SING N N 14 
TDG C4    C5     SING N N 15 
TDG C4    H4     SING N N 16 
TDG O4    HO4    SING N N 17 
TDG C5    O5     SING N N 18 
TDG C5    C6     SING N N 19 
TDG C5    H5     SING N N 20 
TDG C6    O6     SING N N 21 
TDG C6    H61    SING N N 22 
TDG C6    H62    SING N N 23 
TDG O6    HO6    SING N N 24 
TDG "C1'" "C2'"  SING N N 25 
TDG "C1'" "O5'"  SING N N 26 
TDG "C1'" "H1'"  SING N N 27 
TDG "C2'" "O2'"  SING N N 28 
TDG "C2'" "C3'"  SING N N 29 
TDG "C2'" "H2'"  SING N N 30 
TDG "O2'" "HO2'" SING N N 31 
TDG "C3'" "O3'"  SING N N 32 
TDG "C3'" "C4'"  SING N N 33 
TDG "C3'" "H3'"  SING N N 34 
TDG "O3'" "HO3'" SING N N 35 
TDG "C4'" "O4'"  SING N N 36 
TDG "C4'" "C5'"  SING N N 37 
TDG "C4'" "H4'"  SING N N 38 
TDG "O4'" "HO4'" SING N N 39 
TDG "C5'" "O5'"  SING N N 40 
TDG "C5'" "C6'"  SING N N 41 
TDG "C5'" "H5'"  SING N N 42 
TDG "C6'" "O6'"  SING N N 43 
TDG "C6'" "H6'1" SING N N 44 
TDG "C6'" "H6'2" SING N N 45 
TDG "O6'" "HO6'" SING N N 46 
# 
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 
TDG SMILES           ACDLabs              10.04 O2C(SC1OC(C(O)C(O)C1O)CO)C(O)C(O)C(O)C2CO                                                                                                 
TDG InChI            InChI                1.02b InChI=1/C12H22O10S/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11+,12+/m1/s1 
TDG InChIKey         InChI                1.02b SYKYBMOFPMXDRQ-ZFDCCPEWBC                                                                                                                 
TDG SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O                                                        
TDG SMILES           CACTVS               3.341 OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O                                                                     
TDG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O                                                
TDG SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)SC2C(C(C(C(O2)CO)O)O)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 
TDG "SYSTEMATIC NAME" ACDLabs              10.04 "beta-D-galactopyranosyl 1-thio-beta-D-galactopyranoside"                                                                     
TDG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol 
# 
