data_CE6
# 
_chem_comp.id                                    CE6 
_chem_comp.name                                  CELLOHEXAOSE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C36 H62 O31" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-27 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        990.859 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CE6 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_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 
CE6 C1A  C1A  C 0 1 N N N 5.784  41.042 10.425  13.884 -8.510  -20.842 C1A  CE6 1   
CE6 C2A  C2A  C 0 1 N N N 6.428  40.236 9.296   12.437 -8.894  -20.533 C2A  CE6 2   
CE6 C3A  C3A  C 0 1 N N N 7.477  41.110 8.604   11.750 -7.828  -19.678 C3A  CE6 3   
CE6 C4A  C4A  C 0 1 N N N 6.815  42.399 8.112   12.617 -7.435  -18.482 C4A  CE6 4   
CE6 C5A  C5A  C 0 1 N N N 6.140  43.077 9.295   14.045 -7.115  -18.928 C5A  CE6 5   
CE6 C6A  C6A  C 0 1 N N N 5.449  44.355 8.821   14.959 -6.834  -17.739 C6A  CE6 6   
CE6 O2A  O2A  O 0 1 N N N 7.038  39.062 9.839   11.714 -9.057  -21.753 O2A  CE6 7   
CE6 O3A  O3A  O 0 1 N N N 8.050  40.397 7.504   10.498 -8.333  -19.211 O3A  CE6 8   
CE6 O4A  O4A  O 0 1 N N N 7.786  43.310 7.575   12.055 -6.295  -17.852 O4A  CE6 9   
CE6 O5A  O5A  O 0 1 N N N 5.154  42.203 9.866   14.594 -8.226  -19.639 O5A  CE6 10  
CE6 O6A  O6A  O 0 1 N N N 4.394  44.013 7.916   16.260 -6.558  -18.225 O6A  CE6 11  
CE6 C1B  C1B  C 0 1 N N N 7.931  43.098 6.164   11.690 -6.576  -16.501 C1B  CE6 12  
CE6 C2B  C2B  C 0 1 N N N 8.129  44.449 5.473   11.101 -5.300  -15.899 C2B  CE6 13  
CE6 C3B  C3B  C 0 1 N N N 8.216  44.229 3.962   10.544 -5.551  -14.498 C3B  CE6 14  
CE6 C4B  C4B  C 0 1 N N N 9.267  43.171 3.628   9.646  -6.788  -14.473 C4B  CE6 15  
CE6 C5B  C5B  C 0 1 N N N 9.139  41.942 4.515   10.342 -7.978  -15.139 C5B  CE6 16  
CE6 C6B  C6B  C 0 1 N N N 10.321 41.008 4.254   9.422  -9.191  -15.231 C6B  CE6 17  
CE6 O2B  O2B  O 0 1 N N N 7.008  45.288 5.759   12.110 -4.293  -15.831 O2B  CE6 18  
CE6 O3B  O3B  O 0 1 N N N 8.582  45.467 3.343   9.792  -4.412  -14.076 O3B  CE6 19  
CE6 O4B  O4B  O 0 1 N N N 9.098  42.761 2.263   9.340  -7.117  -13.127 O4B  CE6 20  
CE6 O5B  O5B  O 0 1 N N N 9.081  42.280 5.910   10.732 -7.631  -16.469 O5B  CE6 21  
CE6 O6B  O6B  O 0 1 N N N 10.209 39.855 5.093   10.126 -10.243 -15.865 O6B  CE6 22  
CE6 C1C  C1C  C 0 1 N N N 10.151 43.280 1.442   7.935  -7.054  -12.885 C1C  CE6 23  
CE6 C2C  C2C  C 0 1 N N N 10.071 42.609 0.070   7.694  -7.425  -11.422 C2C  CE6 24  
CE6 C3C  C3C  C 0 1 N N N 11.207 43.124 -0.814  6.227  -7.238  -11.035 C3C  CE6 25  
CE6 C4C  C4C  C 0 1 N N N 11.180 44.655 -0.868  5.707  -5.871  -11.481 C4C  CE6 26  
CE6 C5C  C5C  C 0 1 N N N 11.096 45.227 0.539   6.049  -5.614  -12.950 C5C  CE6 27  
CE6 C6C  C6C  C 0 1 N N N 10.980 46.752 0.473   5.644  -4.209  -13.387 C6C  CE6 28  
CE6 O2C  O2C  O 0 1 N N N 10.187 41.194 0.237   8.068  -8.785  -11.205 O2C  CE6 29  
CE6 O3C  O3C  O 0 1 N N N 11.049 42.581 -2.128  6.093  -7.355  -9.617  O3C  CE6 30  
CE6 O4C  O4C  O 0 1 N N N 12.385 45.168 -1.454  4.299  -5.828  -11.312 O4C  CE6 31  
CE6 O5C  O5C  O 0 1 N N N 9.980  44.694 1.266   7.458  -5.737  -13.152 O5C  CE6 32  
CE6 O6C  O6C  O 0 1 N N N 9.782  47.108 -0.221  5.999  -4.040  -14.747 O6C  CE6 33  
CE6 C1D  C1D  C 0 1 N N N 12.281 45.374 -2.870  3.918  -4.803  -10.395 C1D  CE6 34  
CE6 C2D  C2D  C 0 1 N N N 13.449 46.275 -3.278  2.394  -4.823  -10.275 C2D  CE6 35  
CE6 C3D  C3D  C 0 1 N N N 13.487 46.448 -4.797  1.907  -3.855  -9.197  C3D  CE6 36  
CE6 C4D  C4D  C 0 1 N N N 13.512 45.073 -5.464  2.691  -4.035  -7.897  C4D  CE6 37  
CE6 C5D  C5D  C 0 1 N N N 12.295 44.295 -4.986  4.197  -4.035  -8.166  C5D  CE6 38  
CE6 C6D  C6D  C 0 1 N N N 12.260 42.918 -5.653  4.997  -4.330  -6.901  C6D  CE6 39  
CE6 O2D  O2D  O 0 1 N N N 13.287 47.556 -2.664  1.811  -4.465  -11.528 O2D  CE6 40  
CE6 O3D  O3D  O 0 1 N N N 14.660 47.181 -5.162  0.519  -4.082  -8.949  O3D  CE6 41  
CE6 O4D  O4D  O 0 1 N N N 13.471 45.225 -6.891  2.372  -2.977  -7.007  O4D  CE6 42  
CE6 O5D  O5D  O 0 1 N N N 12.350 44.117 -3.561  4.522  -5.042  -9.126  O5D  CE6 43  
CE6 O6D  O6D  O 0 1 N N N 13.422 42.178 -5.268  6.375  -4.324  -7.227  O6D  CE6 44  
CE6 O2F  O2F  O 0 1 N N N 20.867 43.713 -9.595  -2.921 -5.805  -1.506  O2F  CE6 45  
CE6 C2F  C2F  C 0 1 N N N 20.182 43.946 -10.827 -2.898 -4.386  -1.360  C2F  CE6 46  
CE6 C3F  C3F  C 0 1 N N N 21.073 44.749 -11.779 -4.302 -3.891  -1.011  C3F  CE6 47  
CE6 O3F  O3F  O 0 1 N N N 22.217 43.966 -12.130 -4.637 -4.315  0.311   O3F  CE6 48  
CE6 C4F  C4F  C 0 1 N N N 20.282 45.082 -13.043 -4.388 -2.367  -1.091  C4F  CE6 49  
CE6 O4F  O4F  O 0 1 N N N 21.058 45.946 -13.879 -5.752 -1.967  -0.987  O4F  CE6 50  
CE6 C5F  C5F  C 0 1 N N N 18.972 45.778 -12.666 -3.811 -1.860  -2.415  C5F  CE6 51  
CE6 C6F  C6F  C 0 1 N N N 18.168 46.068 -13.933 -3.778 -0.335  -2.470  C6F  CE6 52  
CE6 O6F  O6F  O 0 1 N N N 17.820 44.828 -14.557 -3.225 0.059   -3.712  O6F  CE6 53  
CE6 O5F  O5F  O 0 1 N N N 18.199 44.923 -11.809 -2.469 -2.325  -2.572  O5F  CE6 54  
CE6 C1F  C1F  C 0 1 N N N 18.874 44.696 -10.563 -2.389 -3.746  -2.652  C1F  CE6 55  
CE6 O4E  O4E  O 0 1 N N N 18.048 43.882 -9.716  -1.030 -4.144  -2.831  O4E  CE6 56  
CE6 C4E  C4E  C 0 1 N N N 16.897 44.612 -9.266  -0.483 -3.591  -4.018  C4E  CE6 57  
CE6 C5E  C5E  C 0 1 N N N 16.969 44.778 -7.755  -0.044 -4.724  -4.949  C5E  CE6 58  
CE6 O5E  O5E  O 0 1 N N N 15.791 45.416 -7.236  0.585  -4.183  -6.112  O5E  CE6 59  
CE6 C6E  C6E  C 0 1 N N N 18.209 45.602 -7.401  -1.230 -5.563  -5.417  C6E  CE6 60  
CE6 O6E  O6E  O 0 1 N N N 18.286 45.770 -5.983  -0.751 -6.579  -6.278  O6E  CE6 61  
CE6 C3E  C3E  C 0 1 N N N 15.629 43.842 -9.637  0.702  -2.695  -3.658  C3E  CE6 62  
CE6 O3E  O3E  O 0 1 N N N 15.471 43.841 -11.058 0.227  -1.532  -2.979  O3E  CE6 63  
CE6 C2E  C2E  C 0 1 N N N 14.407 44.502 -8.992  1.475  -2.271  -4.907  C2E  CE6 64  
CE6 O2E  O2E  O 0 1 N N N 13.246 43.705 -9.240  2.695  -1.643  -4.515  O2E  CE6 65  
CE6 C1E  C1E  C 0 1 N N N 14.626 44.614 -7.484  1.781  -3.470  -5.805  C1E  CE6 66  
CE6 O1A  O1A  O 0 1 N N N 4.805  40.247 11.098  14.495 -9.611  -21.515 O1A  CE6 67  
CE6 H1A  H1A  H 0 1 N N N 6.557  41.343 11.147  13.928 -7.647  -21.519 H1A  CE6 68  
CE6 H2A  H2A  H 0 1 N N N 5.667  39.931 8.563   12.405 -9.864  -20.022 H2A  CE6 69  
CE6 H3A  H3A  H 0 1 N N N 8.277  41.363 9.316   11.510 -6.945  -20.282 H3A  CE6 70  
CE6 H4A  H4A  H 0 1 N N N 6.092  42.141 7.324   12.622 -8.250  -17.747 H4A  CE6 71  
CE6 H5A  H5A  H 0 1 N N N 6.902  43.316 10.051  14.058 -6.228  -19.575 H5A  CE6 72  
CE6 H6A1 1H6A H 0 0 N N N 5.032  44.891 9.687   14.996 -7.704  -17.084 H6A1 CE6 73  
CE6 H6A2 2H6A H 0 0 N N N 6.178  45.001 8.310   14.591 -5.971  -17.184 H6A2 CE6 74  
CE6 HO2A HO2A H 0 0 N N N 7.173  38.426 9.147   12.345 -8.895  -22.470 HO2A CE6 75  
CE6 HO3A HO3A H 0 0 N N N 8.177  40.990 6.773   10.273 -7.816  -18.423 HO3A CE6 76  
CE6 HO6A HO6A H 0 0 N N N 3.577  43.937 8.395   16.675 -7.413  -18.430 HO6A CE6 77  
CE6 H1B  H1B  H 0 1 N N N 7.030  42.599 5.779   12.602 -6.878  -15.971 H1B  CE6 78  
CE6 H2B  H2B  H 0 1 N N N 9.053  44.923 5.836   10.313 -4.904  -16.551 H2B  CE6 79  
CE6 H3B  H3B  H 0 1 N N N 7.241  43.881 3.591   11.359 -5.657  -13.772 H3B  CE6 80  
CE6 H4B  H4B  H 0 1 N N N 10.258 43.618 3.794   8.700  -6.568  -14.983 H4B  CE6 81  
CE6 H5B  H5B  H 0 1 N N N 8.193  41.441 4.263   11.230 -8.275  -14.566 H5B  CE6 82  
CE6 H6B1 1H6B H 0 0 N N N 10.317 40.696 3.199   8.538  -8.944  -15.819 H6B1 CE6 83  
CE6 H6B2 2H6B H 0 0 N N N 11.261 41.534 4.476   9.123  -9.508  -14.232 H6B2 CE6 84  
CE6 HO2B HO2B H 0 0 N N N 6.981  45.474 6.690   12.466 -4.199  -16.728 HO2B CE6 85  
CE6 HO3B HO3B H 0 0 N N N 8.663  46.142 4.007   9.520  -4.587  -13.163 HO3B CE6 86  
CE6 HO6B HO6B H 0 0 N N N 10.184 39.072 4.555   10.053 -10.099 -16.824 HO6B CE6 87  
CE6 H1C  H1C  H 0 1 N N N 11.122 43.083 1.920   7.453  -7.774  -13.559 H1C  CE6 88  
CE6 H2C  H2C  H 0 1 N N N 9.109  42.844 -0.408  8.335  -6.820  -10.769 H2C  CE6 89  
CE6 H3C  H3C  H 0 1 N N N 12.175 42.810 -0.397  5.610  -8.038  -11.461 H3C  CE6 90  
CE6 H4C  H4C  H 0 1 N N N 10.306 44.945 -1.469  6.140  -5.087  -10.848 H4C  CE6 91  
CE6 H5C  H5C  H 0 1 N N N 12.016 44.941 1.070   5.525  -6.328  -13.599 H5C  CE6 92  
CE6 H6C1 1H6C H 0 0 N N N 10.949 47.162 1.493   6.166  -3.467  -12.783 H6C1 CE6 93  
CE6 H6C2 2H6C H 0 0 N N N 11.849 47.164 -0.060  4.567  -4.081  -13.277 H6C2 CE6 94  
CE6 HO2C HO2C H 0 0 N N N 10.213 40.775 -0.615  9.035  -8.796  -11.133 HO2C CE6 95  
CE6 HO3C HO3C H 0 0 N N N 11.014 43.288 -2.761  5.631  -6.557  -9.320  HO3C CE6 96  
CE6 HO6C HO6C H 0 0 N N N 9.067  47.187 0.400   6.963  -4.151  -14.807 HO6C CE6 97  
CE6 H1D  H1D  H 0 1 N N N 11.320 45.842 -3.130  4.269  -3.848  -10.806 H1D  CE6 98  
CE6 H2D  H2D  H 0 1 N N N 14.390 45.810 -2.949  2.047  -5.839  -10.052 H2D  CE6 99  
CE6 H3D  H3D  H 0 1 N N N 12.594 46.998 -5.129  1.983  -2.818  -9.547  H3D  CE6 100 
CE6 H4D  H4D  H 0 1 N N N 14.433 44.534 -5.199  2.392  -4.975  -7.414  H4D  CE6 101 
CE6 H5D  H5D  H 0 1 N N N 11.392 44.863 -5.254  4.521  -3.055  -8.543  H5D  CE6 102 
CE6 H6D1 1H6D H 0 0 N N N 11.357 42.377 -5.334  4.725  -5.310  -6.509  H6D1 CE6 103 
CE6 H6D2 2H6D H 0 0 N N N 12.244 43.038 -6.746  4.801  -3.565  -6.149  H6D2 CE6 104 
CE6 HO2D HO2D H 0 0 N N N 13.251 47.453 -1.720  2.527  -4.486  -12.180 HO2D CE6 105 
CE6 HO3D HO3D H 0 0 N N N 14.654 47.343 -6.098  0.221  -3.357  -8.380  HO3D CE6 106 
CE6 HO6D HO6D H 0 0 N N N 13.961 42.014 -6.033  6.638  -5.248  -7.373  HO6D CE6 107 
CE6 HO2F HO2F H 0 0 N N N 21.802 43.661 -9.757  -2.792 -5.986  -2.449  HO2F CE6 108 
CE6 H2F  H2F  H 0 1 N N N 19.947 42.979 -11.296 -2.208 -4.170  -0.536  H2F  CE6 109 
CE6 H3F  H3F  H 0 1 N N N 21.399 45.678 -11.288 -5.048 -4.350  -1.670  H3F  CE6 110 
CE6 HO3F HO3F H 0 0 N N N 22.208 43.792 -13.064 -5.449 -3.846  0.551   HO3F CE6 111 
CE6 H4F  H4F  H 0 1 N N N 20.056 44.152 -13.585 -3.847 -1.922  -0.246  H4F  CE6 112 
CE6 HO4F HO4F H 0 0 N N N 21.230 46.760 -13.421 -5.953 -1.460  -1.789  HO4F CE6 113 
CE6 H5F  H5F  H 0 1 N N N 19.200 46.718 -12.143 -4.418 -2.210  -3.260  H5F  CE6 114 
CE6 H6F1 1H6F H 0 0 N N N 17.253 46.620 -13.672 -3.160 0.053   -1.660  H6F1 CE6 115 
CE6 H6F2 2H6F H 0 0 N N N 18.770 46.676 -14.624 -4.789 0.062   -2.383  H6F2 CE6 116 
CE6 HO6F HO6F H 0 0 N N N 17.743 44.956 -15.495 -2.261 0.113   -3.591  HO6F CE6 117 
CE6 H1F  H1F  H 0 1 N N N 19.079 45.662 -10.078 -2.954 -4.107  -3.521  H1F  CE6 118 
CE6 H4E  H4E  H 0 1 N N N 16.875 45.602 -9.745  -1.268 -2.990  -4.496  H4E  CE6 119 
CE6 H5E  H5E  H 0 1 N N N 17.034 43.780 -7.297  0.657  -5.395  -4.436  H5E  CE6 120 
CE6 H6E1 1H6E H 0 0 N N N 19.109 45.079 -7.757  -1.939 -4.936  -5.958  H6E1 CE6 121 
CE6 H6E2 2H6E H 0 0 N N N 18.141 46.589 -7.882  -1.723 -6.020  -4.559  H6E2 CE6 122 
CE6 HO6E HO6E H 0 0 N N N 18.303 44.918 -5.563  -0.047 -6.185  -6.821  HO6E CE6 123 
CE6 H3E  H3E  H 0 1 N N N 15.717 42.808 -9.272  1.364  -3.206  -2.949  H3E  CE6 124 
CE6 HO3E HO3E H 0 0 N N N 14.546 43.841 -11.274 -0.272 -1.019  -3.633  HO3E CE6 125 
CE6 H2E  H2E  H 0 1 N N N 14.265 45.505 -9.422  0.905  -1.518  -5.465  H2E  CE6 126 
CE6 HO2E HO2E H 0 0 N N N 12.801 43.528 -8.419  2.518  -0.691  -4.491  HO2E CE6 127 
CE6 H1E  H1E  H 0 1 N N N 14.776 43.617 -7.045  2.510  -4.141  -5.333  H1E  CE6 128 
CE6 HO1A HO1A H 0 0 N N N 5.095  40.071 11.985  13.960 -9.780  -22.305 HO1A CE6 129 
# 
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 
CE6 C1A C2A  SING N N 1   
CE6 C1A O5A  SING N N 2   
CE6 C1A O1A  SING N N 3   
CE6 C1A H1A  SING N N 4   
CE6 C2A C3A  SING N N 5   
CE6 C2A O2A  SING N N 6   
CE6 C2A H2A  SING N N 7   
CE6 C3A O3A  SING N N 8   
CE6 C3A C4A  SING N N 9   
CE6 C3A H3A  SING N N 10  
CE6 C4A O4A  SING N N 11  
CE6 C4A C5A  SING N N 12  
CE6 C4A H4A  SING N N 13  
CE6 C5A C6A  SING N N 14  
CE6 C5A O5A  SING N N 15  
CE6 C5A H5A  SING N N 16  
CE6 C6A O6A  SING N N 17  
CE6 C6A H6A1 SING N N 18  
CE6 C6A H6A2 SING N N 19  
CE6 O2A HO2A SING N N 20  
CE6 O3A HO3A SING N N 21  
CE6 O4A C1B  SING N N 22  
CE6 O6A HO6A SING N N 23  
CE6 C1B C2B  SING N N 24  
CE6 C1B O5B  SING N N 25  
CE6 C1B H1B  SING N N 26  
CE6 C2B C3B  SING N N 27  
CE6 C2B O2B  SING N N 28  
CE6 C2B H2B  SING N N 29  
CE6 C3B O3B  SING N N 30  
CE6 C3B C4B  SING N N 31  
CE6 C3B H3B  SING N N 32  
CE6 C4B O4B  SING N N 33  
CE6 C4B C5B  SING N N 34  
CE6 C4B H4B  SING N N 35  
CE6 C5B C6B  SING N N 36  
CE6 C5B O5B  SING N N 37  
CE6 C5B H5B  SING N N 38  
CE6 C6B O6B  SING N N 39  
CE6 C6B H6B1 SING N N 40  
CE6 C6B H6B2 SING N N 41  
CE6 O2B HO2B SING N N 42  
CE6 O3B HO3B SING N N 43  
CE6 O4B C1C  SING N N 44  
CE6 O6B HO6B SING N N 45  
CE6 C1C C2C  SING N N 46  
CE6 C1C O5C  SING N N 47  
CE6 C1C H1C  SING N N 48  
CE6 C2C C3C  SING N N 49  
CE6 C2C O2C  SING N N 50  
CE6 C2C H2C  SING N N 51  
CE6 C3C O3C  SING N N 52  
CE6 C3C C4C  SING N N 53  
CE6 C3C H3C  SING N N 54  
CE6 C4C O4C  SING N N 55  
CE6 C4C C5C  SING N N 56  
CE6 C4C H4C  SING N N 57  
CE6 C5C C6C  SING N N 58  
CE6 C5C O5C  SING N N 59  
CE6 C5C H5C  SING N N 60  
CE6 C6C O6C  SING N N 61  
CE6 C6C H6C1 SING N N 62  
CE6 C6C H6C2 SING N N 63  
CE6 O2C HO2C SING N N 64  
CE6 O3C HO3C SING N N 65  
CE6 O4C C1D  SING N N 66  
CE6 O6C HO6C SING N N 67  
CE6 C1D O5D  SING N N 68  
CE6 C1D C2D  SING N N 69  
CE6 C1D H1D  SING N N 70  
CE6 C2D C3D  SING N N 71  
CE6 C2D O2D  SING N N 72  
CE6 C2D H2D  SING N N 73  
CE6 C3D C4D  SING N N 74  
CE6 C3D O3D  SING N N 75  
CE6 C3D H3D  SING N N 76  
CE6 C4D O4D  SING N N 77  
CE6 C4D C5D  SING N N 78  
CE6 C4D H4D  SING N N 79  
CE6 C5D C6D  SING N N 80  
CE6 C5D O5D  SING N N 81  
CE6 C5D H5D  SING N N 82  
CE6 C6D O6D  SING N N 83  
CE6 C6D H6D1 SING N N 84  
CE6 C6D H6D2 SING N N 85  
CE6 O2D HO2D SING N N 86  
CE6 O3D HO3D SING N N 87  
CE6 O4D C1E  SING N N 88  
CE6 O6D HO6D SING N N 89  
CE6 O2F C2F  SING N N 90  
CE6 O2F HO2F SING N N 91  
CE6 C2F C3F  SING N N 92  
CE6 C2F C1F  SING N N 93  
CE6 C2F H2F  SING N N 94  
CE6 C3F C4F  SING N N 95  
CE6 C3F O3F  SING N N 96  
CE6 C3F H3F  SING N N 97  
CE6 O3F HO3F SING N N 98  
CE6 C4F O4F  SING N N 99  
CE6 C4F C5F  SING N N 100 
CE6 C4F H4F  SING N N 101 
CE6 O4F HO4F SING N N 102 
CE6 C5F C6F  SING N N 103 
CE6 C5F O5F  SING N N 104 
CE6 C5F H5F  SING N N 105 
CE6 C6F O6F  SING N N 106 
CE6 C6F H6F1 SING N N 107 
CE6 C6F H6F2 SING N N 108 
CE6 O6F HO6F SING N N 109 
CE6 O5F C1F  SING N N 110 
CE6 C1F O4E  SING N N 111 
CE6 C1F H1F  SING N N 112 
CE6 O4E C4E  SING N N 113 
CE6 C4E C3E  SING N N 114 
CE6 C4E C5E  SING N N 115 
CE6 C4E H4E  SING N N 116 
CE6 C5E C6E  SING N N 117 
CE6 C5E O5E  SING N N 118 
CE6 C5E H5E  SING N N 119 
CE6 O5E C1E  SING N N 120 
CE6 C6E O6E  SING N N 121 
CE6 C6E H6E1 SING N N 122 
CE6 C6E H6E2 SING N N 123 
CE6 O6E HO6E SING N N 124 
CE6 C3E O3E  SING N N 125 
CE6 C3E C2E  SING N N 126 
CE6 C3E H3E  SING N N 127 
CE6 O3E HO3E SING N N 128 
CE6 C2E O2E  SING N N 129 
CE6 C2E C1E  SING N N 130 
CE6 C2E H2E  SING N N 131 
CE6 O2E HO2E SING N N 132 
CE6 C1E H1E  SING N N 133 
CE6 O1A HO1A SING N N 134 
# 
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 
CE6 SMILES           ACDLabs              10.04 O(C3C(OC(OC2C(O)C(O)C(OC1C(O)C(O)C(O)OC1CO)OC2CO)C(O)C3O)CO)C6OC(C(OC5OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C5O)C(O)C6O)CO 
CE6 InChI            InChI                1.02b 
;InChI=1/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7-,8-,9-,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+/m1/s1
;
CE6 InChIKey         InChI                1.02b OCIBBXPLUVYKCH-FYTDUCIRBX 
CE6 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)O[C@@H]6CO)[C@H](O)[C@@H](O)[C@@H]1O 
CE6 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)O[CH]6CO)[CH](O)[CH](O)[CH]1O 
CE6 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)CO)CO)CO)CO)CO)O)O)O)O 
CE6 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)O)CO)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 
CE6 "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-glucopyranose 
CE6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
;
# 
