data_0TS
#

_chem_comp.id                                   0TS
_chem_comp.name                                 
;beta-D-glucopyranosyl-(1->4)-4-thio-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-4-thio-beta-D-glucopyrano
 syl-(1->4)-1-thio-beta-D-glucopyranose
;

_chem_comp.type                                 saccharide
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C30 H52 O23 S3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        hemithiocellodextrin
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2012-06-08
_chem_comp.pdbx_modified_date                   2020-07-17
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  OBS
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       876.915
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    0TS
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       4FG4
_chem_comp.pdbx_subcomponent_list               "GS1 SGC BGC SGC BGC"
_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
_chem_comp_atom.pdbx_residue_numbering
_chem_comp_atom.pdbx_polymer_type
_chem_comp_atom.pdbx_component_id
0TS  C1A  C1A  C  0  1  N  N  S  -18.348   -9.659    3.678    9.016  -2.745  -0.310  C1    GS1    1  1  polymer  1  
0TS  S1A  S1A  S  0  1  N  N  N  -19.408   -9.524    5.062    9.348  -4.526  -0.398  S1    GS1    2  1  polymer  1  
0TS  C2A  C2A  C  0  1  N  N  R  -19.062   -9.105    2.491    7.876  -2.391  -1.268  C2    GS1    3  1  polymer  1  
0TS  O2A  O2A  O  0  1  N  N  N  -19.960  -10.085    1.976    8.269  -2.687  -2.610  O2    GS1    4  1  polymer  1  
0TS  C3A  C3A  C  0  1  N  N  R  -18.241   -8.559    1.390    7.561  -0.897  -1.144  C3    GS1    5  1  polymer  1  
0TS  O3A  O3A  O  0  1  N  N  N  -19.071   -7.574    0.761    6.449  -0.571  -1.980  O3    GS1    6  1  polymer  1  
0TS  C4A  C4A  C  0  1  N  N  S  -16.912   -7.983    1.775    7.215  -0.579   0.314  C4    GS1    7  1  polymer  1  
0TS  O4A  O4A  O  0  1  N  N  N  -16.032   -7.797    0.629    6.991   0.825   0.456  O4    GS1    8  1  polymer  1  
0TS  C5A  C5A  C  0  1  N  N  R  -16.225   -8.827    2.838    8.381  -1.003   1.211  C5    GS1    9  1  polymer  1  
0TS  O5A  O5A  O  0  1  N  N  N  -17.037   -8.978    3.995    8.642  -2.396   1.024  O5    GS1   10  1  polymer  1  
0TS  C6A  C6A  C  0  1  N  N  N  -14.858   -8.271    3.239    8.020  -0.744   2.675  C6    GS1   11  1  polymer  1  
0TS  O6A  O6A  O  0  1  N  N  N  -14.813   -7.162    4.093    9.149  -1.031   3.502  O6    GS1   12  1  polymer  1  
0TS  C1B  C1B  C  0  1  N  N  R  -16.077   -6.452    0.185    5.632   1.220   0.253  C1    SGC   13  2  polymer  1  
0TS  C2B  C2B  C  0  1  N  N  R  -14.700   -5.822   -0.137    5.485   2.715   0.550  C2    SGC   14  2  polymer  1  
0TS  O2B  O2B  O  0  1  N  N  N  -13.992   -5.527    1.061    5.800   2.962   1.921  O2    SGC   15  2  polymer  1  
0TS  C3B  C3B  C  0  1  N  N  R  -14.772   -4.574   -0.949    4.041   3.142   0.271  C3    SGC   16  2  polymer  1  
0TS  O3B  O3B  O  0  1  N  N  N  -13.468   -4.262   -1.540    3.911   4.550   0.478  O3    SGC   17  2  polymer  1  
0TS  C4B  C4B  C  0  1  N  N  S  -15.743   -4.560   -1.993    3.689   2.801  -1.180  C4    SGC   18  2  polymer  1  
0TS  C5B  C5B  C  0  1  N  N  R  -17.077   -5.045   -1.509    3.906   1.303  -1.410  C5    SGC   19  2  polymer  1  
0TS  O5B  O5B  O  0  1  N  N  N  -16.941   -6.396   -0.906    5.260   0.966  -1.104  O5    SGC   20  2  polymer  1  
0TS  C6B  C6B  C  0  1  N  N  N  -18.041   -5.139   -2.626    3.615   0.964  -2.873  C6    SGC   21  2  polymer  1  
0TS  O6B  O6B  O  0  1  N  N  N  -18.000   -6.285   -3.450    3.704  -0.450  -3.062  O6    SGC   22  2  polymer  1  
0TS  S4B  S4B  S  0  1  N  N  N  -15.896   -2.818   -2.689    1.952   3.218  -1.497  S4    SGC   23  2  polymer  1  
0TS  C2C  C2C  C  0  1  N  N  R  -15.947   -1.371   -4.954   -0.356   2.815  -0.085  C2    BGC   24  3  polymer  1  
0TS  C3C  C3C  C  0  1  N  N  R  -15.383   -1.031   -6.264   -1.116   1.970   0.942  C3    BGC   25  3  polymer  1  
0TS  C4C  C4C  C  0  1  N  N  S  -14.049   -0.522   -6.147   -1.099   0.505   0.496  C4    BGC   26  3  polymer  1  
0TS  C5C  C5C  C  0  1  N  N  R  -13.153   -1.462   -5.320    0.352   0.048   0.327  C5    BGC   27  3  polymer  1  
0TS  C6C  C6C  C  0  1  N  N  N  -11.944   -0.725   -4.860    0.377  -1.397  -0.176  C6    BGC   28  3  polymer  1  
0TS  C1C  C1C  C  0  1  N  N  S  -15.147   -2.485   -4.265    1.067   2.268  -0.231  C1    BGC   29  3  polymer  1  
0TS  O2C  O2C  O  0  1  N  N  N  -17.316   -1.715   -5.091   -0.303   4.173   0.357  O2    BGC   30  3  polymer  1  
0TS  O3C  O3C  O  0  1  N  N  N  -16.275   -0.048   -6.926   -2.467   2.427   1.031  O3    BGC   31  3  polymer  1  
0TS  O4C  O4C  O  0  1  N  N  N  -13.461   -0.228   -7.462   -1.743  -0.303   1.483  O4    BGC   32  3  polymer  1  
0TS  O5C  O5C  O  0  1  N  N  N  -13.768   -2.134   -4.144    1.010   0.894  -0.618  O5    BGC   33  3  polymer  1  
0TS  O6C  O6C  O  0  1  N  N  N  -11.960   -0.192   -3.602    1.729  -1.855  -0.244  O6    BGC   34  3  polymer  1  
0TS  C1D  C1D  C  0  1  N  N  R  -13.592    1.132   -7.814   -3.148  -0.460   1.279  C1    SGC   35  4  polymer  1  
0TS  C2D  C2D  C  0  1  N  N  R  -12.555    1.502   -8.873   -3.709  -1.438   2.316  C2    SGC   36  4  polymer  1  
0TS  O2D  O2D  O  0  1  N  N  N  -11.313    1.653   -8.260   -3.105  -2.720   2.137  O2    SGC   37  4  polymer  1  
0TS  C3D  C3D  C  0  1  N  N  R  -12.845    2.742   -9.644   -5.225  -1.554   2.129  C3    SGC   38  4  polymer  1  
0TS  O3D  O3D  O  0  1  N  N  N  -11.858    2.919  -10.687   -5.766  -2.410   3.138  O3    SGC   39  4  polymer  1  
0TS  C4D  C4D  C  0  1  N  N  S  -14.131    2.765  -10.200   -5.851  -0.162   2.246  C4    SGC   40  4  polymer  1  
0TS  C5D  C5D  C  0  1  N  N  R  -15.181    2.524   -9.125   -5.208   0.767   1.212  C5    SGC   41  4  polymer  1  
0TS  O5D  O5D  O  0  1  N  N  N  -14.923    1.376   -8.208   -3.795   0.806   1.422  O5    SGC   42  4  polymer  1  
0TS  C6D  C6D  C  0  1  N  N  N  -16.492    2.367   -9.778   -5.786   2.175   1.362  C6    SGC   43  4  polymer  1  
0TS  O6D  O6D  O  0  1  N  N  N  -17.301    1.289   -9.397   -5.274   3.013   0.324  O6    SGC   44  4  polymer  1  
0TS  S4D  S4D  S  0  1  N  N  N  -14.489    4.442  -10.985   -7.635  -0.271   1.935  S4    SGC   45  4  polymer  1  
0TS  C2E  C2E  C  0  1  N  N  R  -13.984    6.155  -12.998   -9.131  -1.550   0.035  C2    BGC   46  5  polymer  1  
0TS  C3E  C3E  C  0  1  N  N  S  -13.126    6.662  -14.115   -9.208  -2.127  -1.382  C3    BGC   47  5  polymer  1  
0TS  C4E  C4E  C  0  1  N  N  S  -11.689    6.586  -13.821   -8.808  -1.041  -2.386  C4    BGC   48  5  polymer  1  
0TS  C5E  C5E  C  0  1  N  N  R  -11.327    5.230  -13.373   -7.406  -0.531  -2.042  C5    BGC   49  5  polymer  1  
0TS  C6E  C6E  C  0  1  N  N  N   -9.930    5.106  -13.007   -7.023   0.595  -3.003  C6    BGC   50  5  polymer  1  
0TS  C1E  C1E  C  0  1  N  N  S  -13.558    4.810  -12.468   -7.717  -1.021   0.285  C1    BGC   51  5  polymer  1  
0TS  O2E  O2E  O  0  1  N  N  N  -15.313    6.049  -13.420   -9.432  -2.575   0.984  O2    BGC   52  5  polymer  1  
0TS  O3E  O3E  O  0  1  N  N  N  -13.474    8.038  -14.496  -10.544  -2.557  -1.651  O3    BGC   53  5  polymer  1  
0TS  O4E  O4E  O  0  1  N  N  N  -10.964    6.978  -15.027   -8.806  -1.589  -3.706  O4    BGC   54  5  polymer  1  
0TS  O5E  O5E  O  0  1  N  N  N  -12.162    4.767  -12.192   -7.396  -0.037  -0.701  O5    BGC   55  5  polymer  1  
0TS  O6E  O6E  O  0  1  N  N  N   -9.648    4.136  -12.073   -5.674   0.996  -2.754  O6    BGC   56  5  polymer  1  
0TS  H1   H1   H  0  1  N  N  N  -18.168  -10.734    3.527    9.913  -2.194  -0.593  H1    GS1   57  1  polymer  1  
0TS  H52  H52  H  0  1  N  N  N  -18.679  -10.032    6.011   10.354  -4.691   0.480  HS1   GS1   58  1  polymer  1  
0TS  H2   H2   H  0  1  N  N  N  -19.675   -8.271    2.863    6.990  -2.972  -1.011  H2    GS1   59  1  polymer  1  
0TS  H8   H8   H  0  1  N  N  N  -20.487  -10.435    2.684    8.488  -3.617  -2.759  HO2   GS1   60  1  polymer  1  
0TS  H3   H3   H  0  1  N  N  N  -18.057   -9.371    0.671    8.430  -0.314  -1.448  H3    GS1   61  1  polymer  1  
0TS  H9   H9   H  0  1  N  N  N  -19.905   -7.964    0.528    6.598  -0.748  -2.919  HO3   GS1   62  1  polymer  1  
0TS  H4   H4   H  0  1  N  N  N  -17.100   -6.995    2.219    6.317  -1.123   0.603  H4    GS1   63  1  polymer  1  
0TS  H5   H5   H  0  1  N  N  N  -16.054   -9.822    2.402    9.270  -0.429   0.949  H5    GS1   64  1  polymer  1  
0TS  H6   H6   H  0  1  N  N  N  -14.309   -9.085    3.734    7.734   0.301   2.799  H61   GS1   65  1  polymer  1  
0TS  H7   H7   H  0  1  N  N  N  -14.337   -7.989    2.312    7.187  -1.385   2.963  H62   GS1   66  1  polymer  1  
0TS  H10  H10  H  0  1  N  N  N  -13.908   -6.925    4.257    8.992  -0.888   4.446  HO6   GS1   67  1  polymer  1  
0TS  H11  H11  H  0  1  N  N  N  -16.510   -5.846    0.995    4.985   0.651   0.920  H1    SGC   68  2  polymer  1  
0TS  H12  H12  H  0  1  N  N  N  -14.129   -6.566   -0.711    6.163   3.281  -0.088  H2    SGC   69  2  polymer  1  
0TS  H18  H18  H  0  1  N  N  N  -13.934   -6.310    1.596    6.700   2.710   2.170  H2O   SGC   70  2  polymer  1  
0TS  H13  H13  H  0  1  N  N  N  -15.017   -3.756   -0.255    3.367   2.612   0.944  H3    SGC   71  2  polymer  1  
0TS  H19  H19  H  0  1  N  N  N  -12.803   -4.266   -0.861    4.042   4.827   1.395  H3O   SGC   72  2  polymer  1  
0TS  H14  H14  H  0  1  N  N  N  -15.411   -5.183   -2.836    4.330   3.369  -1.853  H4    SGC   73  2  polymer  1  
0TS  H15  H15  H  0  1  N  N  N  -17.462   -4.346   -0.752    3.236   0.735  -0.765  H5    SGC   74  2  polymer  1  
0TS  H17  H17  H  0  1  N  N  N  -19.050   -5.086   -2.191    4.342   1.462  -3.513  H62   SGC   75  2  polymer  1  
0TS  H16  H16  H  0  1  N  N  N  -17.875   -4.266   -3.274    2.611   1.303  -3.132  H61   SGC   76  2  polymer  1  
0TS  H20  H20  H  0  1  N  N  N  -18.668   -6.216   -4.122    3.530  -0.737  -3.968  H6    SGC   77  2  polymer  1  
0TS  H22  H22  H  0  1  N  N  N  -15.874   -0.479   -4.314   -0.866   2.764  -1.047  H2    BGC   78  3  polymer  1  
0TS  H23  H23  H  0  1  N  N  N  -15.362   -1.943   -6.879   -0.635   2.060   1.916  H3    BGC   79  3  polymer  1  
0TS  H24  H24  H  0  1  N  N  N  -14.100    0.427   -5.593   -1.624   0.408  -0.454  H4    BGC   80  3  polymer  1  
0TS  H25  H25  H  0  1  N  N  N  -12.811   -2.252   -6.004    0.865   0.107   1.287  H5    BGC   81  3  polymer  1  
0TS  H26  H26  H  0  1  N  N  N  -11.096   -1.424   -4.909   -0.188  -2.030   0.508  H6C1  BGC   82  3  polymer  1  
0TS  H27  H27  H  0  1  N  N  N  -11.778    0.103   -5.565   -0.072  -1.443  -1.169  H6C2  BGC   83  3  polymer  1  
0TS  H21  H21  H  0  1  N  N  N  -15.252   -3.409   -4.853    1.589   2.356   0.722  H1    BGC   84  3  polymer  1  
0TS  H28  H28  H  0  1  N  N  N  -17.675   -1.934   -4.239    0.169   4.764  -0.245  HB    BGC   85  3  polymer  1  
0TS  H29  H29  H  0  1  N  N  N  -17.151   -0.409   -6.991   -2.553   3.349   1.310  HC    BGC   86  3  polymer  1  
0TS  H30  H30  H  0  1  N  N  N  -11.135    0.248   -3.434    1.821  -2.765  -0.556  H6    BGC   87  3  polymer  1  
0TS  H31  H31  H  0  1  N  N  N  -13.375    1.743   -6.925   -3.329  -0.850   0.278  H1    SGC   88  4  polymer  1  
0TS  H32  H32  H  0  1  N  N  N  -12.504    0.667   -9.587   -3.491  -1.069   3.319  H2    SGC   89  4  polymer  1  
0TS  H38  H38  H  0  1  N  N  N  -11.108    0.871   -7.761   -2.143  -2.720   2.237  H2O   SGC   90  4  polymer  1  
0TS  H33  H33  H  0  1  N  N  N  -12.753    3.588   -8.948   -5.440  -1.970   1.145  H3    SGC   91  4  polymer  1  
0TS  H39  H39  H  0  1  N  N  N  -10.988    2.903  -10.306   -5.365  -3.290   3.164  H3O   SGC   92  4  polymer  1  
0TS  H34  H34  H  0  1  N  N  N  -14.241    2.024  -11.005   -5.678   0.233   3.247  H4    SGC   93  4  polymer  1  
0TS  H35  H35  H  0  1  N  N  N  -15.224    3.434   -8.508   -5.416   0.393   0.209  H5    SGC   94  4  polymer  1  
0TS  H37  H37  H  0  1  N  N  N  -17.064    3.287   -9.585   -5.502   2.583   2.332  H62   SGC   95  4  polymer  1  
0TS  H36  H36  H  0  1  N  N  N  -16.308    2.270  -10.858   -6.873   2.132   1.290  H61   SGC   96  4  polymer  1  
0TS  H40  H40  H  0  1  N  N  N  -18.111    1.309   -9.894   -5.598   3.924   0.357  H6    SGC   97  4  polymer  1  
0TS  H49  H49  H  0  1  N  N  N  -13.923    6.877  -12.170   -9.848  -0.736   0.136  H2    BGC   98  5  polymer  1  
0TS  H47  H47  H  0  1  N  N  N  -13.318    6.020  -14.987   -8.527  -2.973  -1.469  H3    BGC   99  5  polymer  1  
0TS  H42  H42  H  0  1  N  N  N  -11.454    7.298  -13.017   -9.518  -0.216  -2.335  H4    BGC  100  5  polymer  1  
0TS  H43  H43  H  0  1  N  N  N  -11.525    4.537  -14.204   -6.689  -1.347  -2.134  H5    BGC  101  5  polymer  1  
0TS  H44  H44  H  0  1  N  N  N   -9.360    4.875  -13.919   -7.114   0.243  -4.031  H6C1  BGC  102  5  polymer  1  
0TS  H45  H45  H  0  1  N  N  N   -9.598    6.073  -12.602   -7.688   1.445  -2.851  H6C2  BGC  103  5  polymer  1  
0TS  H51  H51  H  0  1  N  N  N  -13.828    4.032  -13.198   -7.004  -1.843   0.224  H1    BGC  104  5  polymer  1  
0TS  H50  H50  H  0  1  N  N  N  -15.848    5.727  -12.704   -9.402  -2.279   1.905  HB    BGC  105  5  polymer  1  
0TS  H48  H48  H  0  1  N  N  N  -14.403    8.089  -14.687  -10.864  -3.246  -1.052  HC    BGC  106  5  polymer  1  
0TS  H41  H41  H  0  1  N  N  N  -10.029    6.937  -14.862   -9.664  -1.932  -3.991  HD    BGC  107  5  polymer  1  
0TS  H46  H46  H  0  1  N  N  N   -8.715    4.128  -11.896   -5.363   1.708  -3.329  H6    BGC  108  5  polymer  1  
#   #
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
0TS  O4E  C4E  SING  N  N    1  
0TS  O3E  C3E  SING  N  N    2  
0TS  C3E  C4E  SING  N  N    3  
0TS  C3E  C2E  SING  N  N    4  
0TS  C4E  C5E  SING  N  N    5  
0TS  O2E  C2E  SING  N  N    6  
0TS  C5E  C6E  SING  N  N    7  
0TS  C5E  O5E  SING  N  N    8  
0TS  C6E  O6E  SING  N  N    9  
0TS  C2E  C1E  SING  N  N   10  
0TS  C1E  O5E  SING  N  N   11  
0TS  C1E  S4D  SING  N  N   12  
0TS  S4D  C4D  SING  N  N   13  
0TS  O3D  C3D  SING  N  N   14  
0TS  C4D  C3D  SING  N  N   15  
0TS  C4D  C5D  SING  N  N   16  
0TS  C6D  O6D  SING  N  N   17  
0TS  C6D  C5D  SING  N  N   18  
0TS  C3D  C2D  SING  N  N   19  
0TS  C5D  O5D  SING  N  N   20  
0TS  C2D  O2D  SING  N  N   21  
0TS  C2D  C1D  SING  N  N   22  
0TS  O5D  C1D  SING  N  N   23  
0TS  C1D  O4C  SING  N  N   24  
0TS  O4C  C4C  SING  N  N   25  
0TS  O3C  C3C  SING  N  N   26  
0TS  C3C  C4C  SING  N  N   27  
0TS  C3C  C2C  SING  N  N   28  
0TS  C4C  C5C  SING  N  N   29  
0TS  C5C  C6C  SING  N  N   30  
0TS  C5C  O5C  SING  N  N   31  
0TS  O2C  C2C  SING  N  N   32  
0TS  C2C  C1C  SING  N  N   33  
0TS  C6C  O6C  SING  N  N   34  
0TS  C1C  O5C  SING  N  N   35  
0TS  C1C  S4B  SING  N  N   36  
0TS  O6B  C6B  SING  N  N   37  
0TS  S4B  C4B  SING  N  N   38  
0TS  C6B  C5B  SING  N  N   39  
0TS  C4B  C5B  SING  N  N   40  
0TS  C4B  C3B  SING  N  N   41  
0TS  O3B  C3B  SING  N  N   42  
0TS  C5B  O5B  SING  N  N   43  
0TS  C3B  C2B  SING  N  N   44  
0TS  O5B  C1B  SING  N  N   45  
0TS  C2B  C1B  SING  N  N   46  
0TS  C2B  O2B  SING  N  N   47  
0TS  C1B  O4A  SING  N  N   48  
0TS  O4A  C4A  SING  N  N   49  
0TS  O3A  C3A  SING  N  N   50  
0TS  C3A  C4A  SING  N  N   51  
0TS  C3A  C2A  SING  N  N   52  
0TS  C4A  C5A  SING  N  N   53  
0TS  O2A  C2A  SING  N  N   54  
0TS  C2A  C1A  SING  N  N   55  
0TS  C5A  C6A  SING  N  N   56  
0TS  C5A  O5A  SING  N  N   57  
0TS  C6A  O6A  SING  N  N   58  
0TS  C1A  O5A  SING  N  N   59  
0TS  C1A  S1A  SING  N  N   60  
0TS  C1A  H1   SING  N  N   61  
0TS  C2A  H2   SING  N  N   62  
0TS  C3A  H3   SING  N  N   63  
0TS  C4A  H4   SING  N  N   64  
0TS  C5A  H5   SING  N  N   65  
0TS  C6A  H6   SING  N  N   66  
0TS  C6A  H7   SING  N  N   67  
0TS  O2A  H8   SING  N  N   68  
0TS  O3A  H9   SING  N  N   69  
0TS  O6A  H10  SING  N  N   70  
0TS  C1B  H11  SING  N  N   71  
0TS  C2B  H12  SING  N  N   72  
0TS  C3B  H13  SING  N  N   73  
0TS  C4B  H14  SING  N  N   74  
0TS  C5B  H15  SING  N  N   75  
0TS  C6B  H16  SING  N  N   76  
0TS  C6B  H17  SING  N  N   77  
0TS  O2B  H18  SING  N  N   78  
0TS  O3B  H19  SING  N  N   79  
0TS  O6B  H20  SING  N  N   80  
0TS  C1C  H21  SING  N  N   81  
0TS  C2C  H22  SING  N  N   82  
0TS  C3C  H23  SING  N  N   83  
0TS  C4C  H24  SING  N  N   84  
0TS  C5C  H25  SING  N  N   85  
0TS  C6C  H26  SING  N  N   86  
0TS  C6C  H27  SING  N  N   87  
0TS  O2C  H28  SING  N  N   88  
0TS  O3C  H29  SING  N  N   89  
0TS  O6C  H30  SING  N  N   90  
0TS  C1D  H31  SING  N  N   91  
0TS  C2D  H32  SING  N  N   92  
0TS  C3D  H33  SING  N  N   93  
0TS  C4D  H34  SING  N  N   94  
0TS  C5D  H35  SING  N  N   95  
0TS  C6D  H36  SING  N  N   96  
0TS  C6D  H37  SING  N  N   97  
0TS  O2D  H38  SING  N  N   98  
0TS  O3D  H39  SING  N  N   99  
0TS  O6D  H40  SING  N  N  100  
0TS  O4E  H41  SING  N  N  101  
0TS  C4E  H42  SING  N  N  102  
0TS  C5E  H43  SING  N  N  103  
0TS  C6E  H44  SING  N  N  104  
0TS  C6E  H45  SING  N  N  105  
0TS  O6E  H46  SING  N  N  106  
0TS  C3E  H47  SING  N  N  107  
0TS  O3E  H48  SING  N  N  108  
0TS  C2E  H49  SING  N  N  109  
0TS  O2E  H50  SING  N  N  110  
0TS  C1E  H51  SING  N  N  111  
0TS  S1A  H52  SING  N  N  112  
#   #
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
0TS  SMILES            ACDLabs               12.01  "S(C2C(OC(OC1C(O)C(O)C(S)OC1CO)C(O)C2O)CO)C5OC(C(OC4OC(CO)C(SC3OC(CO)C(O)C(O)C3O)C(O)C4O)C(O)C5O)CO"  
0TS  InChI             InChI                 1.03   "InChI=1S/C30H52O23S3/c31-1-6-11(36)12(37)20(45)29(50-6)55-24-9(4-34)48-27(18(43)15(24)40)53-23-8(3-33)51-30(21(46)14(23)39)56-25-10(5-35)47-26(17(42)16(25)41)52-22-7(2-32)49-28(54)19(44)13(22)38/h6-46,54H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29+,30+/m1/s1"  
0TS  InChIKey          InChI                 1.03   HQMKYAZGNUQLJB-QOFZSDLLSA-N  
0TS  SMILES_CANONICAL  CACTVS                3.370  "OC[C@H]1O[C@@H](S[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)S[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@H](S)O[C@@H]5CO)[C@H](O)[C@@H](O)[C@@H]1O"  
0TS  SMILES            CACTVS                3.370  "OC[CH]1O[CH](S[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO)S[CH]4[CH](O)[CH](O)[CH](O[CH]4CO)O[CH]5[CH](O)[CH](O)[CH](S)O[CH]5CO)[CH](O)[CH](O)[CH]1O"  
0TS  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)S[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)S)CO)CO)CO)CO)O)O)O)O"  
0TS  SMILES            "OpenEye OEToolkits"  1.7.6  "C(C1C(C(C(C(O1)SC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)SC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)S)CO)CO)CO)CO)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
0TS  "SYSTEMATIC NAME"  ACDLabs               12.01  "beta-D-glucopyranosyl-(1->4)-4-thio-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-4-thio-beta-D-glucopyranosyl-(1->4)-1-thio-beta-D-glucopyranose"  
0TS  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-sulfanyl-oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]sulfanyl-4,5-bis(oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]sulfanyl-oxane-3,4,5-triol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
0TS  "Create component"    2012-06-08  RCSB  
0TS  "Other modification"  2020-07-03  RCSB  
0TS  "Obsolete component"  2020-07-17  RCSB  
##
