data_CE8
#

_chem_comp.id                                   CE8
_chem_comp.name                                 CELLOOCTAOSE
_chem_comp.type                                 saccharide
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C48 H82 O41"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2007-04-05
_chem_comp.pdbx_modified_date                   2020-07-17
_chem_comp.pdbx_ambiguous_flag                  ?
_chem_comp.pdbx_release_status                  OBS
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       1315.140
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    CE8
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       "OpenEye OEToolkits"
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       2EQD
_chem_comp.pdbx_subcomponent_list               "BGC BGC BGC BGC BGC BGC BGC 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_comp_id
_chem_comp_atom.pdbx_residue_numbering
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_polymer_type
_chem_comp_atom.pdbx_component_id
_chem_comp_atom.pdbx_ordinal
CE8  C2A   C45  C  0  1  N  N  R  -16.729  42.697  20.888   17.944  -0.533  -1.460  BGC  1  C2    polymer  1    1  
CE8  C3A   C44  C  0  1  N  N  R  -15.593  42.253  19.971   16.647   0.209  -1.122  BGC  1  C3    polymer  1    2  
CE8  C4A   C43  C  0  1  N  N  S  -14.572  41.391  20.723   16.429   0.169   0.393  BGC  1  C4    polymer  1    3  
CE8  C5A   C47  C  0  1  N  N  R  -15.301  40.322  21.523   17.646   0.781   1.092  BGC  1  C5    polymer  1    4  
CE8  C6A   C48  C  0  1  N  N  N  -14.298  39.534  22.368   17.462   0.691   2.609  BGC  1  C6    polymer  1    5  
CE8  C1A   C46  C  0  1  N  N  R  -17.342  41.477  21.578   19.103   0.106  -0.689  BGC  1  C1    polymer  1    6  
CE8  O1A   O39  O  0  1  N  N  N  -18.447  41.851  22.405   20.307  -0.616  -0.955  BGC  1  O1    polymer  1    7  
CE8  O2A   O38  O  0  1  N  N  N  -17.730  43.354  20.101   18.196  -0.440  -2.863  BGC  1  O2    polymer  1    8  
CE8  O3A   O37  O  0  1  N  N  N  -14.942  43.421  19.465   15.549  -0.426  -1.780  BGC  1  O3    polymer  1    9  
CE8  O4A   O36  O  0  1  N  N  N  -13.697  40.713  19.807   15.259   0.920   0.727  BGC  1  O4    polymer  1   10  
CE8  O5A   O40  O  0  1  N  N  N  -16.319  40.866  22.376   18.822   0.064   0.711  BGC  1  O5    polymer  1   11  
CE8  O6A   O41  O  0  1  N  N  N  -15.003  38.572  23.156   18.541   1.364   3.260  BGC  1  O6    polymer  1   12  
CE8  C2B   C41  C  0  1  N  N  R  -11.766  40.634  18.399   12.895   1.019   1.224  BGC  2  C2    polymer  1   13  
CE8  C3B   C40  C  0  1  N  N  R  -10.753  41.462  17.610   11.600   0.203   1.175  BGC  2  C3    polymer  1   14  
CE8  C4B   C37  C  0  1  N  N  S  -11.510  42.299  16.571   11.385  -0.307  -0.254  BGC  2  C4    polymer  1   15  
CE8  C5B   C38  C  0  1  N  N  R  -12.405  43.183  17.431   12.604  -1.126  -0.683  BGC  2  C5    polymer  1   16  
CE8  C6B   C39  C  0  1  N  N  N  -13.146  44.200  16.561   12.424  -1.589  -2.131  BGC  2  C6    polymer  1   17  
CE8  C1B   C42  C  0  1  N  N  S  -12.737  41.549  19.137   14.057   0.148   0.737  BGC  2  C1    polymer  1   18  
CE8  O2B   O35  O  0  1  N  N  N  -11.084  39.782  19.333   13.144   1.439   2.567  BGC  2  O2    polymer  1   19  
CE8  O3B   O34  O  0  1  N  N  N   -9.808  40.588  16.990   10.499   1.030   1.558  BGC  2  O3    polymer  1   20  
CE8  O4B   O31  O  0  1  N  N  N  -10.719  43.171  15.745   10.217  -1.130  -0.296  BGC  2  O4    polymer  1   21  
CE8  O5B   O32  O  0  1  N  N  N  -13.366  42.409  18.168   13.779  -0.318  -0.585  BGC  2  O5    polymer  1   22  
CE8  O6B   O33  O  0  1  N  N  N  -13.911  45.063  17.406   13.505  -2.450  -2.494  BGC  2  O6    polymer  1   23  
CE8  C2C   C35  C  0  1  N  N  R   -9.151  41.640  14.535    7.855  -1.407  -0.727  BGC  3  C2    polymer  1   24  
CE8  C3C   C34  C  0  1  N  N  R   -7.654  41.370  14.401    6.558  -0.631  -0.977  BGC  3  C3    polymer  1   25  
CE8  C4C   C31  C  0  1  N  N  S   -6.956  42.592  13.790    6.339   0.360   0.171  BGC  3  C4    polymer  1   26  
CE8  C5C   C32  C  0  1  N  N  R   -7.396  43.850  14.523    7.556   1.282   0.278  BGC  3  C5    polymer  1   27  
CE8  C6C   C33  C  0  1  N  N  N   -6.933  45.063  13.719    7.372   2.235   1.461  BGC  3  C6    polymer  1   28  
CE8  C1C   C36  C  0  1  N  N  S   -9.347  42.822  15.479    9.013  -0.416  -0.585  BGC  3  C1    polymer  1   29  
CE8  O2C   O30  O  0  1  N  N  N   -9.804  40.463  15.031    8.107  -2.282  -1.828  BGC  3  O2    polymer  1   30  
CE8  O3C   O29  O  0  1  N  N  N   -7.438  40.229  13.570    5.459  -1.542  -1.038  BGC  3  O3    polymer  1   31  
CE8  O4C   O26  O  0  1  N  N  N   -5.530  42.469  13.900    5.170   1.140  -0.088  BGC  3  O4    polymer  1   32  
CE8  O5C   O27  O  0  1  N  N  N   -8.812  43.936  14.747    8.732   0.495   0.479  BGC  3  O5    polymer  1   33  
CE8  O6C   O28  O  0  1  N  N  N   -7.411  46.264  14.339    8.451   3.171   1.492  BGC  3  O6    polymer  1   34  
CE8  C2D   C29  C  0  1  N  N  R   -3.509  43.462  13.030    2.805   1.545   0.206  BGC  4  C2    polymer  1   35  
CE8  C3D   C28  C  0  1  N  N  R   -2.666  43.681  11.770    1.508   0.905   0.710  BGC  4  C3    polymer  1   36  
CE8  C4D   C25  C  0  1  N  N  S   -2.449  42.346  11.057    1.296  -0.430  -0.011  BGC  4  C4    polymer  1   37  
CE8  C5D   C26  C  0  1  N  N  R   -3.839  41.812  10.751    2.516  -1.326   0.223  BGC  4  C5    polymer  1   38  
CE8  C6D   C27  C  0  1  N  N  N   -3.717  40.516   9.946    2.339  -2.639  -0.543  BGC  4  C6    polymer  1   39  
CE8  C1D   C30  C  0  1  N  N  S   -4.838  42.781  12.681    3.966   0.572   0.431  BGC  4  C1    polymer  1   40  
CE8  O2D   O25  O  0  1  N  N  N   -3.775  44.722  13.644    3.050   2.756   0.924  BGC  4  O2    polymer  1   41  
CE8  O3D   O24  O  0  1  N  N  N   -1.414  44.264  12.136    0.408   1.775   0.438  BGC  4  O3    polymer  1   42  
CE8  O4D   O21  O  0  1  N  N  N   -1.778  42.487   9.793    0.127  -1.071   0.504  BGC  4  O4    polymer  1   43  
CE8  O5D   O22  O  0  1  N  N  N   -4.588  41.569  11.955    3.691  -0.659  -0.240  BGC  4  O5    polymer  1   44  
CE8  O6D   O23  O  0  1  N  N  N   -5.020  40.068   9.565    3.419  -3.521  -0.234  BGC  4  O6    polymer  1   45  
CE8  C2E   C23  C  0  1  N  N  R    0.347  41.941  11.027   -2.236  -1.561   0.363  BGC  5  C2    polymer  1   46  
CE8  C3E   C22  C  0  1  N  N  R    1.864  42.103  10.864   -3.531  -1.147  -0.342  BGC  5  C3    polymer  1   47  
CE8  C4E   C19  C  0  1  N  N  S    2.343  41.389   9.596   -3.748   0.357  -0.145  BGC  5  C4    polymer  1   48  
CE8  C5E   C20  C  0  1  N  N  R    1.488  41.833   8.419   -2.529   1.114  -0.677  BGC  5  C5    polymer  1   49  
CE8  C6E   C21  C  0  1  N  N  N    1.839  40.967   7.208   -2.712   2.613  -0.429  BGC  5  C6    polymer  1   50  
CE8  C1E   C24  C  0  1  N  N  S   -0.341  42.536   9.797   -1.075  -0.729  -0.188  BGC  5  C1    polymer  1   51  
CE8  O2E   O20  O  0  1  N  N  N   -0.067  42.626  12.208   -1.985  -2.948   0.125  BGC  5  O2    polymer  1   52  
CE8  O3E   O19  O  0  1  N  N  N    2.522  41.572  12.013   -4.632  -1.866   0.218  BGC  5  O3    polymer  1   53  
CE8  O4E   O16  O  0  1  N  N  N    3.717  41.680   9.283   -4.916   0.768  -0.859  BGC  5  O4    polymer  1   54  
CE8  O5E   O17  O  0  1  N  N  N    0.074  41.751   8.669   -1.355   0.659  -0.001  BGC  5  O5    polymer  1   55  
CE8  O6E   O18  O  0  1  N  N  N    0.931  41.248   6.137   -1.630   3.330  -1.027  BGC  5  O6    polymer  1   56  
CE8  C2F   C17  C  0  1  N  N  R    5.553  40.098   9.617   -7.280   1.270  -0.912  BGC  6  C2    polymer  1   57  
CE8  C3F   C16  C  0  1  N  N  R    6.814  40.733   9.019   -8.578   1.130  -0.111  BGC  6  C3    polymer  1   58  
CE8  C4F   C13  C  0  1  N  N  S    6.483  42.103   8.433   -8.793  -0.346   0.238  BGC  6  C4    polymer  1   59  
CE8  C5F   C14  C  0  1  N  N  R    6.049  42.985   9.591   -7.576  -0.862   1.010  BGC  6  C5    polymer  1   60  
CE8  C6F   C15  C  0  1  N  N  N    5.125  44.096   9.080   -7.756  -2.351   1.310  BGC  6  C6    polymer  1   61  
CE8  C1F   C18  C  0  1  N  N  S    4.646  41.160  10.248   -6.121   0.692  -0.095  BGC  6  C1    polymer  1   62  
CE8  O2F   O15  O  0  1  N  N  N    5.940  39.155  10.615   -7.032   2.652  -1.181  BGC  6  O2    polymer  1   63  
CE8  O3F   O14  O  0  1  N  N  N    7.340  39.884   7.997   -9.676   1.601  -0.895  BGC  6  O3    polymer  1   64  
CE8  O4F   O11  O  0  1  N  N  N    7.602  42.707   7.762   -9.963  -0.480   1.047  BGC  6  O4    polymer  1   65  
CE8  O5F   O12  O  0  1  N  N  N    5.478  42.248  10.684   -6.399  -0.674   0.222  BGC  6  O5    polymer  1   66  
CE8  O6F   O13  O  0  1  N  N  N    4.699  44.900  10.180   -6.677  -2.806   2.130  BGC  6  O6    polymer  1   67  
CE8  C2G   C11  C  0  1  N  N  R    7.402  43.848   5.641  -12.328  -0.935   1.264  BGC  7  C2    polymer  1   68  
CE8  C3G   C10  C  0  1  N  N  R    7.273  43.631   4.130  -13.622  -1.092   0.461  BGC  7  C3    polymer  1   69  
CE8  C4G   C7   C  0  1  N  N  S    8.443  42.795   3.613  -13.836   0.162  -0.392  BGC  7  C4    polymer  1   70  
CE8  C5G   C8   C  0  1  N  N  R    8.667  41.568   4.482  -12.615   0.372  -1.292  BGC  7  C5    polymer  1   71  
CE8  C6G   C9   C  0  1  N  N  N    9.951  40.872   4.032  -12.794   1.656  -2.104  BGC  7  C6    polymer  1   72  
CE8  C1G   C12  C  0  1  N  N  S    7.535  42.501   6.340  -11.165  -0.683   0.301  BGC  7  C1    polymer  1   73  
CE8  O2G   O10  O  0  1  N  N  N    6.235  44.525   6.123  -12.080  -2.129   2.009  BGC  7  O2    polymer  1   74  
CE8  O3G   O9   O  0  1  N  N  N    7.265  44.900   3.471  -14.724  -1.254   1.356  BGC  7  O3    polymer  1   75  
CE8  O4G   O6   O  0  1  N  N  N    8.193  42.395   2.258  -15.002  -0.003  -1.201  BGC  7  O4    polymer  1   76  
CE8  O5G   O7   O  0  1  N  N  N    8.756  41.904   5.875  -11.442   0.479  -0.483  BGC  7  O5    polymer  1   77  
CE8  O6G   O8   O  0  1  N  N  N   10.191  39.717   4.841  -11.712   1.791  -3.027  BGC  7  O6    polymer  1   78  
CE8  C2H   C1   C  0  1  N  N  R    8.755  42.592  -0.071  -17.365   0.341  -1.578  BGC  8  C2    polymer  1   79  
CE8  C3H   C2   C  0  1  N  N  S    9.592  43.361  -1.089  -18.664   0.771  -0.889  BGC  8  C3    polymer  1   80  
CE8  C4H   C3   C  0  1  N  N  S    9.338  44.860  -0.924  -18.882  -0.098   0.354  BGC  8  C4    polymer  1   81  
CE8  C5H   C4   C  0  1  N  N  R    9.580  45.270   0.533  -17.666   0.028   1.275  BGC  8  C5    polymer  1   82  
CE8  C6H   C5   C  0  1  N  N  N    9.314  46.768   0.702  -17.849  -0.884   2.489  BGC  8  C6    polymer  1   83  
CE8  C1H   C6   C  0  1  N  N  S    9.022  43.123   1.342  -16.208   0.450  -0.582  BGC  8  C1    polymer  1   84  
CE8  O2H   O1   O  0  1  N  N  N    9.075  41.200  -0.125  -17.114   1.193  -2.697  BGC  8  O2    polymer  1   85  
CE8  O3H   O2   O  0  1  N  N  N    9.207  42.971  -2.413  -19.761   0.603  -1.788  BGC  8  O3    polymer  1   86  
CE8  O4H   O3   O  0  1  N  N  N   10.215  45.589  -1.785  -20.053   0.342   1.045  BGC  8  O4    polymer  1   87  
CE8  O5H   O5   O  0  1  N  N  N    8.710  44.523   1.395  -16.489  -0.358   0.563  BGC  8  O5    polymer  1   88  
CE8  O6H   O4   O  0  1  N  N  N    7.955  47.058   0.367  -16.771  -0.681   3.405  BGC  8  O6    polymer  1   89  
CE8  H2A   H75  H  0  1  N  N  N  -16.330  43.381  21.652   17.850  -1.580  -1.174  BGC  1  H2    polymer  1   90  
CE8  H3A   H73  H  0  1  N  N  N  -16.013  41.663  19.143   16.722   1.245  -1.453  BGC  1  H3    polymer  1   91  
CE8  H4A   H72  H  0  1  N  N  N  -13.995  42.029  21.408   16.303  -0.864   0.718  BGC  1  H4    polymer  1   92  
CE8  H5A   H79  H  0  1  N  N  N  -15.764  39.623  20.811   17.746   1.826   0.800  BGC  1  H5    polymer  1   93  
CE8  H6A1  H80  H  0  1  N  N  N  -13.585  39.018  21.708   16.519   1.160   2.889  BGC  1  H6C1  polymer  1   94  
CE8  H6A2  H81  H  0  1  N  N  N  -13.752  40.223  23.029   17.451  -0.356   2.912  BGC  1  H6C2  polymer  1   95  
CE8  H1A   H77  H  0  1  N  N  N  -17.679  40.772  20.804   19.222   1.142  -1.005  BGC  1  H1    polymer  1   96  
CE8  HO1A  H78  H  0  1  N  N  N  -18.808  41.077  22.821   21.084  -0.266  -0.499  BGC  1  HA    polymer  1   97  
CE8  HO2A  H76  H  0  1  N  N  N  -18.442  43.634  20.664   19.004  -0.889  -3.148  BGC  1  HB    polymer  1   98  
CE8  HO3A  H74  H  0  1  N  N  N  -15.572  43.958  18.998   15.621  -0.438  -2.744  BGC  1  HC    polymer  1   99  
CE8  HO6A  H82  H  0  1  N  N  N  -14.385  38.079  23.683   18.490   1.347   4.226  BGC  1  H6    polymer  1  100  
CE8  H2B   H69  H  0  1  N  N  N  -12.339  40.019  17.689   12.800   1.893   0.580  BGC  2  H2    polymer  1  101  
CE8  H3B   H67  H  0  1  N  N  N  -10.238  42.144  18.303   11.676  -0.644   1.857  BGC  2  H3    polymer  1  102  
CE8  H4B   H62  H  0  1  N  N  N  -12.133  41.636  15.952   11.259   0.540  -0.928  BGC  2  H4    polymer  1  103  
CE8  H5B   H63  H  0  1  N  N  N  -11.766  43.736  18.135   12.706  -1.996  -0.034  BGC  2  H5    polymer  1  104  
CE8  H6B1  H64  H  0  1  N  N  N  -13.817  43.673  15.867   11.482  -2.130  -2.224  BGC  2  H6C1  polymer  1  105  
CE8  H6B2  H65  H  0  1  N  N  N  -12.419  44.794  15.988   12.412  -0.722  -2.791  BGC  2  H6C2  polymer  1  106  
CE8  H1B   H71  H  0  1  N  N  N  -12.178  42.149  19.870   14.177  -0.704   1.406  BGC  2  H1    polymer  1  107  
CE8  HO2B  H70  H  0  1  N  N  N  -11.720  39.271  19.819   13.951   1.962   2.672  BGC  2  HB    polymer  1  108  
CE8  HO3B  H68  H  0  1  N  N  N   -9.356  40.085  17.657   10.569   1.388   2.453  BGC  2  HC    polymer  1  109  
CE8  HO6B  H66  H  0  1  N  N  N  -14.375  45.698  16.874   13.456  -2.782  -3.401  BGC  2  H6    polymer  1  110  
CE8  H2C   H59  H  0  1  N  N  N   -9.553  41.906  13.546    7.759  -1.991   0.188  BGC  3  H2    polymer  1  111  
CE8  H3C   H57  H  0  1  N  N  N   -7.237  41.192  15.403    6.634  -0.086  -1.918  BGC  3  H3    polymer  1  112  
CE8  H4C   H52  H  0  1  N  N  N   -7.248  42.674  12.733    6.212  -0.188   1.105  BGC  3  H4    polymer  1  113  
CE8  H5C   H53  H  0  1  N  N  N   -6.879  43.873  15.494    7.658   1.858  -0.641  BGC  3  H5    polymer  1  114  
CE8  H6C1  H54  H  0  1  N  N  N   -7.330  44.997  12.695    6.429   2.771   1.352  BGC  3  H6C1  polymer  1  115  
CE8  H6C2  H55  H  0  1  N  N  N   -5.834  45.081  13.685    7.360   1.663   2.389  BGC  3  H6C2  polymer  1  116  
CE8  H1C   H61  H  0  1  N  N  N   -8.791  42.654  16.413    9.134   0.138  -1.516  BGC  3  H1    polymer  1  117  
CE8  HO2C  H60  H  0  1  N  N  N  -10.736  40.629  15.115    8.915  -2.806  -1.737  BGC  3  HB    polymer  1  118  
CE8  HO3C  H58  H  0  1  N  N  N   -7.871  39.473  13.950    5.532  -2.199  -1.744  BGC  3  HC    polymer  1  119  
CE8  HO6C  H56  H  0  1  N  N  N   -7.122  47.017  13.837    8.399   3.807   2.217  BGC  3  H6    polymer  1  120  
CE8  H2D   H49  H  0  1  N  N  N   -2.950  42.813  13.721    2.713   1.764  -0.858  BGC  4  H2    polymer  1  121  
CE8  H3D   H47  H  0  1  N  N  N   -3.212  44.356  11.095    1.578   0.732   1.784  BGC  4  H3    polymer  1  122  
CE8  H4D   H42  H  0  1  N  N  N   -1.913  41.649  11.718    1.173  -0.252  -1.079  BGC  4  H4    polymer  1  123  
CE8  H5D   H43  H  0  1  N  N  N   -4.367  42.553  10.133    2.613  -1.537   1.288  BGC  4  H5    polymer  1  124  
CE8  H6D1  H44  H  0  1  N  N  N   -3.230  39.746  10.562    1.396  -3.104  -0.255  BGC  4  H6C1  polymer  1  125  
CE8  H6D2  H45  H  0  1  N  N  N   -3.114  40.700   9.044    2.331  -2.436  -1.614  BGC  4  H6C2  polymer  1  126  
CE8  H1D   H51  H  0  1  N  N  N   -5.440  43.471  12.071    4.082   0.386   1.499  BGC  4  H1    polymer  1  127  
CE8  HO2D  H50  H  0  1  N  N  N   -4.298  44.590  14.426    3.858   3.215   0.656  BGC  4  HB    polymer  1  128  
CE8  HO3D  H48  H  0  1  N  N  N   -1.566  45.091  12.577    0.476   2.640   0.863  BGC  4  HC    polymer  1  129  
CE8  HO6D  H46  H  0  1  N  N  N   -4.945  39.264   9.065    3.372  -4.374  -0.685  BGC  4  H6    polymer  1  130  
CE8  H2E   H39  H  0  1  N  N  N    0.104  40.870  11.095   -2.333  -1.388   1.435  BGC  5  H2    polymer  1  131  
CE8  H3E   H37  H  0  1  N  N  N    2.090  43.175  10.766   -3.454  -1.367  -1.406  BGC  5  H3    polymer  1  132  
CE8  H4E   H32  H  0  1  N  N  N    2.215  40.305   9.735   -3.876   0.570   0.917  BGC  5  H4    polymer  1  133  
CE8  H5E   H33  H  0  1  N  N  N    1.752  42.874   8.179   -2.427   0.933  -1.746  BGC  5  H5    polymer  1  134  
CE8  H6E1  H34  H  0  1  N  N  N    1.763  39.905   7.483   -3.653   2.942  -0.869  BGC  5  H6C1  polymer  1  135  
CE8  H6E2  H35  H  0  1  N  N  N    2.867  41.189   6.885   -2.726   2.805   0.644  BGC  5  H6C2  polymer  1  136  
CE8  H1E   H41  H  0  1  N  N  N   -0.003  43.575   9.674   -0.954  -0.935  -1.252  BGC  5  H1    polymer  1  137  
CE8  HO2E  H40  H  0  1  N  N  N    0.367  42.247  12.963   -1.179  -3.279   0.543  BGC  5  HB    polymer  1  138  
CE8  HO3E  H38  H  0  1  N  N  N    2.216  42.023  12.791   -4.560  -2.826   0.129  BGC  5  HC    polymer  1  139  
CE8  HO6E  H36  H  0  1  N  N  N    1.150  40.709   5.386   -1.681   4.289  -0.909  BGC  5  H6    polymer  1  140  
CE8  H2F   H29  H  0  1  N  N  N    4.998  39.593   8.813   -7.371   0.726  -1.852  BGC  6  H2    polymer  1  141  
CE8  H3F   H27  H  0  1  N  N  N    7.556  40.862   9.821   -8.506   1.715   0.806  BGC  6  H3    polymer  1  142  
CE8  H4F   H22  H  0  1  N  N  N    5.641  41.994   7.734   -8.916  -0.923  -0.679  BGC  6  H4    polymer  1  143  
CE8  H5F   H23  H  0  1  N  N  N    6.956  43.482   9.964   -7.479  -0.311   1.946  BGC  6  H5    polymer  1  144  
CE8  H6F1  H24  H  0  1  N  N  N    5.668  44.722   8.356   -8.700  -2.505   1.834  BGC  6  H6C1  polymer  1  145  
CE8  H6F2  H25  H  0  1  N  N  N    4.247  43.648   8.591   -7.764  -2.912   0.375  BGC  6  H6C2  polymer  1  146  
CE8  H1F   H31  H  0  1  N  N  N    4.110  40.718  11.101   -6.005   1.263   0.826  BGC  6  H1    polymer  1  147  
CE8  HO2F  H30  H  0  1  N  N  N    5.165  38.756  10.992   -6.223   2.815  -1.686  BGC  6  HB    polymer  1  148  
CE8  HO3F  H28  H  0  1  N  N  N    7.545  39.033   8.366   -9.606   2.530  -1.153  BGC  6  HC    polymer  1  149  
CE8  HO6F  H26  H  0  1  N  N  N    4.126  45.589   9.866   -6.727  -3.744   2.360  BGC  6  H6    polymer  1  150  
CE8  H2G   H19  H  0  1  N  N  N    8.302  44.448   5.841  -12.424  -0.092   1.949  BGC  7  H2    polymer  1  151  
CE8  H3G   H17  H  0  1  N  N  N    6.335  43.093   3.928  -13.545  -1.965  -0.188  BGC  7  H3    polymer  1  152  
CE8  H4G   H12  H  0  1  N  N  N    9.351  43.415   3.650  -13.963   1.028   0.258  BGC  7  H4    polymer  1  153  
CE8  H5G   H13  H  0  1  N  N  N    7.827  40.875   4.325  -12.513  -0.475  -1.970  BGC  7  H5    polymer  1  154  
CE8  H6G1  H14  H  0  1  N  N  N    9.850  40.566   2.980  -13.735   1.612  -2.652  BGC  7  H6C1  polymer  1  155  
CE8  H6G2  H15  H  0  1  N  N  N   10.797  41.568   4.131  -12.807   2.513  -1.431  BGC  7  H6C2  polymer  1  156  
CE8  H1G   H21  H  0  1  N  N  N    6.673  41.869   6.081  -11.044  -1.544  -0.356  BGC  7  H1    polymer  1  157  
CE8  HO2G  H20  H  0  1  N  N  N    6.312  44.661   7.060  -11.274  -2.100   2.543  BGC  7  HB    polymer  1  158  
CE8  HO3G  H18  H  0  1  N  N  N    6.538  45.420   3.792  -14.655  -2.031   1.928  BGC  7  HC    polymer  1  159  
CE8  HO6G  H16  H  0  1  N  N  N   10.990  39.290   4.555  -11.760   2.586  -3.576  BGC  7  H6    polymer  1  160  
CE8  H2H   H2   H  0  1  N  N  N    7.691  42.742  -0.306  -17.457  -0.690  -1.918  BGC  8  H2    polymer  1  161  
CE8  H3H   H3   H  0  1  N  N  N   10.658  43.152  -0.917  -18.590   1.818  -0.593  BGC  8  H3    polymer  1  162  
CE8  H4H   H5   H  0  1  N  N  N    8.290  45.073  -1.182  -19.005  -1.138   0.053  BGC  8  H4    polymer  1  163  
CE8  H5H   H7   H  0  1  N  N  N   10.630  45.066   0.788  -17.567   1.061   1.608  BGC  8  H5    polymer  1  164  
CE8  H6H1  H8   H  0  1  N  N  N    9.983  47.335   0.038  -18.793  -0.649   2.981  BGC  8  H6C1  polymer  1  165  
CE8  H6H2  H9   H  0  1  N  N  N    9.503  47.057   1.746  -17.858  -1.925   2.164  BGC  8  H6C2  polymer  1  166  
CE8  H1H   H11  H  0  1  N  N  N   10.083  42.964   1.585  -16.090   1.489  -0.273  BGC  8  H1    polymer  1  167  
CE8  HO2H  H1   H  0  1  N  N  N    8.550  40.729   0.511  -16.303   0.981  -3.179  BGC  8  HB    polymer  1  168  
CE8  HO3H  H4   H  0  1  N  N  N    9.361  42.040  -2.527  -19.689   1.126  -2.599  BGC  8  HC    polymer  1  169  
CE8  HO4H  H6   H  0  1  N  N  N   10.058  46.520  -1.683  -20.862   0.294   0.518  BGC  8  HD    polymer  1  170  
CE8  HO6H  H10  H  0  1  N  N  N    7.794  47.988   0.473  -16.823  -1.228   4.201  BGC  8  H6    polymer  1  171  
#   #
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
CE8  O3H  C3H   SING  N  N    1  
CE8  O4H  C4H   SING  N  N    2  
CE8  C3H  C4H   SING  N  N    3  
CE8  C3H  C2H   SING  N  N    4  
CE8  C4H  C5H   SING  N  N    5  
CE8  O2H  C2H   SING  N  N    6  
CE8  C2H  C1H   SING  N  N    7  
CE8  O6H  C6H   SING  N  N    8  
CE8  C5H  C6H   SING  N  N    9  
CE8  C5H  O5H   SING  N  N   10  
CE8  C1H  O5H   SING  N  N   11  
CE8  C1H  O4G   SING  N  N   12  
CE8  O4G  C4G   SING  N  N   13  
CE8  O3G  C3G   SING  N  N   14  
CE8  C4G  C3G   SING  N  N   15  
CE8  C4G  C5G   SING  N  N   16  
CE8  C6G  C5G   SING  N  N   17  
CE8  C6G  O6G   SING  N  N   18  
CE8  C3G  C2G   SING  N  N   19  
CE8  C5G  O5G   SING  N  N   20  
CE8  C2G  O2G   SING  N  N   21  
CE8  C2G  C1G   SING  N  N   22  
CE8  O5G  C1G   SING  N  N   23  
CE8  O6E  C6E   SING  N  N   24  
CE8  C1G  O4F   SING  N  N   25  
CE8  C6E  C5E   SING  N  N   26  
CE8  O4F  C4F   SING  N  N   27  
CE8  O3F  C3F   SING  N  N   28  
CE8  C5E  O5E   SING  N  N   29  
CE8  C5E  C4E   SING  N  N   30  
CE8  C4F  C3F   SING  N  N   31  
CE8  C4F  C5F   SING  N  N   32  
CE8  O5E  C1E   SING  N  N   33  
CE8  C3F  C2F   SING  N  N   34  
CE8  C6F  C5F   SING  N  N   35  
CE8  C6F  O6F   SING  N  N   36  
CE8  O4E  C4E   SING  N  N   37  
CE8  O4E  C1F   SING  N  N   38  
CE8  O6D  C6D   SING  N  N   39  
CE8  C5F  O5F   SING  N  N   40  
CE8  C4E  C3E   SING  N  N   41  
CE8  C2F  C1F   SING  N  N   42  
CE8  C2F  O2F   SING  N  N   43  
CE8  O4D  C1E   SING  N  N   44  
CE8  O4D  C4D   SING  N  N   45  
CE8  C1E  C2E   SING  N  N   46  
CE8  C6D  C5D   SING  N  N   47  
CE8  C1F  O5F   SING  N  N   48  
CE8  C5D  C4D   SING  N  N   49  
CE8  C5D  O5D   SING  N  N   50  
CE8  C3E  C2E   SING  N  N   51  
CE8  C3E  O3E   SING  N  N   52  
CE8  C2E  O2E   SING  N  N   53  
CE8  C4D  C3D   SING  N  N   54  
CE8  C3D  O3D   SING  N  N   55  
CE8  C3D  C2D   SING  N  N   56  
CE8  O5D  C1D   SING  N  N   57  
CE8  C1D  C2D   SING  N  N   58  
CE8  C1D  O4C   SING  N  N   59  
CE8  C2D  O2D   SING  N  N   60  
CE8  O3C  C3C   SING  N  N   61  
CE8  C6C  O6C   SING  N  N   62  
CE8  C6C  C5C   SING  N  N   63  
CE8  C4C  O4C   SING  N  N   64  
CE8  C4C  C3C   SING  N  N   65  
CE8  C4C  C5C   SING  N  N   66  
CE8  C3C  C2C   SING  N  N   67  
CE8  C5C  O5C   SING  N  N   68  
CE8  C2C  O2C   SING  N  N   69  
CE8  C2C  C1C   SING  N  N   70  
CE8  O5C  C1C   SING  N  N   71  
CE8  C1C  O4B   SING  N  N   72  
CE8  O4B  C4B   SING  N  N   73  
CE8  C6B  O6B   SING  N  N   74  
CE8  C6B  C5B   SING  N  N   75  
CE8  C4B  C5B   SING  N  N   76  
CE8  C4B  C3B   SING  N  N   77  
CE8  O3B  C3B   SING  N  N   78  
CE8  C5B  O5B   SING  N  N   79  
CE8  C3B  C2B   SING  N  N   80  
CE8  O5B  C1B   SING  N  N   81  
CE8  C2B  C1B   SING  N  N   82  
CE8  C2B  O2B   SING  N  N   83  
CE8  C1B  O4A   SING  N  N   84  
CE8  O3A  C3A   SING  N  N   85  
CE8  O4A  C4A   SING  N  N   86  
CE8  C3A  C4A   SING  N  N   87  
CE8  C3A  C2A   SING  N  N   88  
CE8  O2A  C2A   SING  N  N   89  
CE8  C4A  C5A   SING  N  N   90  
CE8  C2A  C1A   SING  N  N   91  
CE8  C5A  C6A   SING  N  N   92  
CE8  C5A  O5A   SING  N  N   93  
CE8  C1A  O5A   SING  N  N   94  
CE8  C1A  O1A   SING  N  N   95  
CE8  C6A  O6A   SING  N  N   96  
CE8  O2H  HO2H  SING  N  N   97  
CE8  C2H  H2H   SING  N  N   98  
CE8  C3H  H3H   SING  N  N   99  
CE8  O3H  HO3H  SING  N  N  100  
CE8  C4H  H4H   SING  N  N  101  
CE8  O4H  HO4H  SING  N  N  102  
CE8  C5H  H5H   SING  N  N  103  
CE8  C6H  H6H1  SING  N  N  104  
CE8  C6H  H6H2  SING  N  N  105  
CE8  O6H  HO6H  SING  N  N  106  
CE8  C1H  H1H   SING  N  N  107  
CE8  C4G  H4G   SING  N  N  108  
CE8  C5G  H5G   SING  N  N  109  
CE8  C6G  H6G1  SING  N  N  110  
CE8  C6G  H6G2  SING  N  N  111  
CE8  O6G  HO6G  SING  N  N  112  
CE8  C3G  H3G   SING  N  N  113  
CE8  O3G  HO3G  SING  N  N  114  
CE8  C2G  H2G   SING  N  N  115  
CE8  O2G  HO2G  SING  N  N  116  
CE8  C1G  H1G   SING  N  N  117  
CE8  C4F  H4F   SING  N  N  118  
CE8  C5F  H5F   SING  N  N  119  
CE8  C6F  H6F1  SING  N  N  120  
CE8  C6F  H6F2  SING  N  N  121  
CE8  O6F  HO6F  SING  N  N  122  
CE8  C3F  H3F   SING  N  N  123  
CE8  O3F  HO3F  SING  N  N  124  
CE8  C2F  H2F   SING  N  N  125  
CE8  O2F  HO2F  SING  N  N  126  
CE8  C1F  H1F   SING  N  N  127  
CE8  C4E  H4E   SING  N  N  128  
CE8  C5E  H5E   SING  N  N  129  
CE8  C6E  H6E1  SING  N  N  130  
CE8  C6E  H6E2  SING  N  N  131  
CE8  O6E  HO6E  SING  N  N  132  
CE8  C3E  H3E   SING  N  N  133  
CE8  O3E  HO3E  SING  N  N  134  
CE8  C2E  H2E   SING  N  N  135  
CE8  O2E  HO2E  SING  N  N  136  
CE8  C1E  H1E   SING  N  N  137  
CE8  C4D  H4D   SING  N  N  138  
CE8  C5D  H5D   SING  N  N  139  
CE8  C6D  H6D1  SING  N  N  140  
CE8  C6D  H6D2  SING  N  N  141  
CE8  O6D  HO6D  SING  N  N  142  
CE8  C3D  H3D   SING  N  N  143  
CE8  O3D  HO3D  SING  N  N  144  
CE8  C2D  H2D   SING  N  N  145  
CE8  O2D  HO2D  SING  N  N  146  
CE8  C1D  H1D   SING  N  N  147  
CE8  C4C  H4C   SING  N  N  148  
CE8  C5C  H5C   SING  N  N  149  
CE8  C6C  H6C1  SING  N  N  150  
CE8  C6C  H6C2  SING  N  N  151  
CE8  O6C  HO6C  SING  N  N  152  
CE8  C3C  H3C   SING  N  N  153  
CE8  O3C  HO3C  SING  N  N  154  
CE8  C2C  H2C   SING  N  N  155  
CE8  O2C  HO2C  SING  N  N  156  
CE8  C1C  H1C   SING  N  N  157  
CE8  C4B  H4B   SING  N  N  158  
CE8  C5B  H5B   SING  N  N  159  
CE8  C6B  H6B1  SING  N  N  160  
CE8  C6B  H6B2  SING  N  N  161  
CE8  O6B  HO6B  SING  N  N  162  
CE8  C3B  H3B   SING  N  N  163  
CE8  O3B  HO3B  SING  N  N  164  
CE8  C2B  H2B   SING  N  N  165  
CE8  O2B  HO2B  SING  N  N  166  
CE8  C1B  H1B   SING  N  N  167  
CE8  C4A  H4A   SING  N  N  168  
CE8  C3A  H3A   SING  N  N  169  
CE8  O3A  HO3A  SING  N  N  170  
CE8  C2A  H2A   SING  N  N  171  
CE8  O2A  HO2A  SING  N  N  172  
CE8  C1A  H1A   SING  N  N  173  
CE8  O1A  HO1A  SING  N  N  174  
CE8  C5A  H5A   SING  N  N  175  
CE8  C6A  H6A1  SING  N  N  176  
CE8  C6A  H6A2  SING  N  N  177  
CE8  O6A  HO6A  SING  N  N  178  
#   #
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
CE8  SMILES            ACDLabs               10.04  "OC8C(O)C(O)OC(CO)C8OC7OC(CO)C(OC6OC(CO)C(OC5OC(C(OC4OC(C(OC3OC(CO)C(OC2OC(CO)C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)C(O)C3O)C(O)C4O)CO)C(O)C5O)CO)C(O)C6O)C(O)C7O"  
CE8  SMILES_CANONICAL  CACTVS                3.341  "OC[C@H]1O[C@@H](O[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)O[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](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@@H]6CO)O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@@H]7CO)O[C@H]8[C@H](O)[C@@H](O)[C@H](O)O[C@@H]8CO)[C@H](O)[C@@H](O)[C@@H]1O"  
CE8  SMILES            CACTVS                3.341  "OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO)O[CH]4[CH](O)[CH](O)[CH](O[CH]4CO)O[CH]5[CH](O)[CH](O)[CH](O[CH]5CO)O[CH]6[CH](O)[CH](O)[CH](O[CH]6CO)O[CH]7[CH](O)[CH](O)[CH](O[CH]7CO)O[CH]8[CH](O)[CH](O)[CH](O)O[CH]8CO)[CH](O)[CH](O)[CH]1O"  
CE8  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[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)O[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)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H]([C@@H]([C@H]8O)O)O)CO)CO)CO)CO)CO)CO)CO)O)O)O)O"  
CE8  SMILES            "OpenEye OEToolkits"  1.5.0  "C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(C(C8O)O)O)CO)CO)CO)CO)CO)CO)CO)O)O)O)O"  
CE8  InChI             InChI                 1.03   "InChI=1S/C48H82O41/c49-1-9-17(57)18(58)27(67)42(76-9)84-35-11(3-51)78-44(29(69)20(35)60)86-37-13(5-53)80-46(31(71)22(37)62)88-39-15(7-55)82-48(33(73)24(39)64)89-40-16(8-56)81-47(32(72)25(40)65)87-38-14(6-54)79-45(30(70)23(38)63)85-36-12(4-52)77-43(28(68)21(36)61)83-34-10(2-50)75-41(74)26(66)19(34)59/h9-74H,1-8H2/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45+,46+,47+,48+/m1/s1"  
CE8  InChIKey          InChI                 1.03   RUJILUJOOCOSRO-UNLXIWHUSA-N  
#   #
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
CE8  "SYSTEMATIC NAME"  ACDLabs               10.04  "beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose"  
CE8  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)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
CE8  "Create component"    2007-04-05  RCSB  
CE8  "Modify descriptor"   2011-06-04  RCSB  
CE8  "Other modification"  2020-07-03  RCSB  
CE8  "Obsolete component"  2020-07-17  RCSB  
##
