data_BCD
# 
_chem_comp.id                                    BCD 
_chem_comp.name                                  BETA-CYCLODEXTRIN 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C42 H70 O35" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         CYCLO-HEPTA-AMYLOSE 
_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                        1134.984 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BCD 
_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        1DMB 
_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 
BCD C11  C11  C 0 1 N N R -10.695 -3.048  2.018  1.372  1.527  1.366  C11  BCD 1   
BCD C21  C21  C 0 1 N N R -9.822  -2.557  0.835  2.534  2.237  2.070  C21  BCD 2   
BCD O21  O21  O 0 1 N N N -10.292 -3.169  -0.384 3.251  1.275  2.845  O21  BCD 3   
BCD C31  C31  C 0 1 N N R -8.347  -2.840  1.090  2.035  3.357  2.989  C31  BCD 4   
BCD O31  O31  O 0 1 N N N -7.539  -2.239  0.055  1.561  4.452  2.216  O31  BCD 5   
BCD C41  C41  C 0 1 N N S -7.919  -2.296  2.440  0.920  2.853  3.923  C41  BCD 6   
BCD O41  O41  O 0 1 N N N -6.611  -2.820  2.694  1.584  2.003  4.870  O41  BCD 7   
BCD C51  C51  C 0 1 N N R -8.844  -2.756  3.560  -0.168 2.083  3.147  C51  BCD 8   
BCD O51  O51  O 0 1 N N N -10.233 -2.402  3.204  0.407  1.069  2.316  O51  BCD 9   
BCD C61  C61  C 0 1 N N N -8.606  -2.123  4.910  -1.128 2.969  2.355  C61  BCD 10  
BCD O61  O61  O 0 1 N N N -9.468  -2.752  5.872  -2.060 2.139  1.688  O61  BCD 11  
BCD C12  C12  C 0 1 N N R -5.613  -1.953  3.133  0.876  1.701  6.073  C12  BCD 12  
BCD C22  C22  C 0 1 N N R -4.333  -2.133  2.309  1.889  1.335  7.158  C22  BCD 13  
BCD O22  O22  O 0 1 N N N -4.676  -1.971  0.924  2.831  2.391  7.324  O22  BCD 14  
BCD C32  C32  C 0 1 N N R -3.686  -3.461  2.647  2.632  0.052  6.793  C32  BCD 15  
BCD O32  O32  O 0 1 N N N -2.455  -3.571  1.909  3.436  -0.335 7.910  O32  BCD 16  
BCD C42  C42  C 0 1 N N S -3.395  -3.532  4.144  1.652  -1.088 6.466  C42  BCD 17  
BCD O42  O42  O 0 1 N N N -2.841  -4.818  4.436  2.454  -2.131 5.897  O42  BCD 18  
BCD C52  C52  C 0 1 N N R -4.686  -3.107  4.929  0.563  -0.604 5.489  C52  BCD 19  
BCD O52  O52  O 0 1 N N N -5.344  -2.160  4.511  -0.042 0.616  5.943  O52  BCD 20  
BCD C62  C62  C 0 1 N N N -4.549  -3.315  6.415  -0.595 -1.583 5.323  C62  BCD 21  
BCD O62  O62  O 0 1 N N N -5.883  -3.621  6.808  -1.194 -1.785 6.588  O62  BCD 22  
BCD C13  C13  C 0 1 N N R -1.517  -5.001  4.857  1.980  -3.465 6.103  C13  BCD 23  
BCD C23  C23  C 0 1 N N R -0.932  -6.211  4.128  3.090  -4.328 6.711  C23  BCD 24  
BCD O23  O23  O 0 1 N N N -1.137  -6.034  2.698  3.603  -3.679 7.869  O23  BCD 25  
BCD C33  C33  C 0 1 N N R -1.625  -7.480  4.573  4.211  -4.603 5.706  C33  BCD 26  
BCD O33  O33  O 0 1 N N N -1.047  -8.602  3.875  5.103  -5.576 6.251  O33  BCD 27  
BCD C43  C43  C 0 1 N N S -1.553  -7.642  6.070  3.624  -5.165 4.402  C43  BCD 28  
BCD O43  O43  O 0 1 N N N -2.369  -8.742  6.418  4.694  -5.296 3.463  O43  BCD 29  
BCD C53  C53  C 0 1 N N R -2.142  -6.400  6.742  2.540  -4.200 3.892  C53  BCD 30  
BCD O53  O53  O 0 1 N N N -1.493  -5.234  6.262  1.517  -4.061 4.887  O53  BCD 31  
BCD C63  C63  C 0 1 N N N -1.916  -6.454  8.275  1.848  -4.663 2.616  C63  BCD 32  
BCD O63  O63  O 0 1 N N N -2.099  -5.298  8.983  1.238  -5.916 2.867  O63  BCD 33  
BCD C14  C14  C 0 1 N N R -1.964  -9.647  7.437  4.612  -6.449 2.613  C14  BCD 34  
BCD C24  C24  C 0 1 N N R -1.402  -10.903 6.699  5.441  -7.615 3.150  C24  BCD 35  
BCD O24  O24  O 0 1 N N N -0.248  -10.584 5.947  4.963  -8.050 4.418  O24  BCD 36  
BCD C34  C34  C 0 1 N N R -2.519  -11.412 5.791  6.910  -7.224 3.285  C34  BCD 37  
BCD O34  O34  O 0 1 N N N -2.054  -12.478 4.960  7.701  -8.415 3.276  O34  BCD 38  
BCD C44  C44  C 0 1 N N S -3.690  -11.818 6.656  7.377  -6.290 2.159  C44  BCD 39  
BCD O44  O44  O 0 1 N N N -4.781  -12.155 5.775  7.471  -4.954 2.685  O44  BCD 40  
BCD C54  C54  C 0 1 N N R -4.138  -10.630 7.509  6.407  -6.218 0.962  C54  BCD 41  
BCD O54  O54  O 0 1 N N N -3.073  -10.004 8.199  5.018  -6.105 1.286  O54  BCD 42  
BCD C64  C64  C 0 1 N N N -5.102  -11.149 8.634  6.575  -7.399 0.007  C64  BCD 43  
BCD O64  O64  O 0 1 N N N -5.390  -10.038 9.471  7.898  -7.384 -0.495 O64  BCD 44  
BCD C15  C15  C 0 1 N N R -5.419  -13.414 5.945  8.757  -4.655 3.248  C15  BCD 45  
BCD C25  C25  C 0 1 N N R -5.707  -13.994 4.576  8.672  -3.349 4.040  C25  BCD 46  
BCD O25  O25  O 0 1 N N N -4.546  -13.981 3.725  7.656  -3.446 5.034  O25  BCD 47  
BCD C35  C35  C 0 1 N N R -6.800  -13.172 3.886  8.358  -2.175 3.114  C35  BCD 48  
BCD O35  O35  O 0 1 N N N -7.171  -13.786 2.640  8.477  -0.963 3.858  O35  BCD 49  
BCD C45  C45  C 0 1 N N S -8.010  -13.090 4.780  9.343  -2.144 1.936  C45  BCD 50  
BCD O45  O45  O 0 1 N N N -8.930  -12.190 4.114  9.052  -1.133 0.964  O45  BCD 51  
BCD C55  C55  C 0 1 N N R -7.665  -12.498 6.169  9.511  -3.526 1.279  C55  BCD 52  
BCD O55  O55  O 0 1 N N N -6.571  -13.255 6.733  9.788  -4.533 2.260  O55  BCD 53  
BCD C65  C65  C 0 1 N N N -8.818  -12.637 7.086  10.662 -3.535 0.277  C65  BCD 54  
BCD O65  O65  O 0 1 N N N -8.706  -11.845 8.242  10.767 -4.834 -0.278 O65  BCD 55  
BCD C16  C16  C 0 1 N N R -10.304 -12.590 4.018  7.733  -1.113 0.414  C16  BCD 56  
BCD C26  C26  C 0 1 N N R -10.713 -12.447 2.599  7.802  -0.512 -0.996 C26  BCD 57  
BCD O26  O26  O 0 1 N N N -9.633  -12.943 1.788  8.603  0.675  -0.976 O26  BCD 58  
BCD C36  C36  C 0 1 N N R -10.959 -10.996 2.183  6.419  -0.104 -1.523 C36  BCD 59  
BCD O36  O36  O 0 1 N N N -11.798 -11.037 0.979  6.298  -0.530 -2.880 O36  BCD 60  
BCD C46  C46  C 0 1 N N S -11.608 -10.162 3.187  5.285  -0.726 -0.701 C46  BCD 61  
BCD O46  O46  O 0 1 N N N -11.342 -8.781  2.766  4.043  -0.140 -1.114 O46  BCD 62  
BCD C56  C56  C 0 1 N N R -11.029 -10.352 4.581  5.478  -0.409 0.795  C56  BCD 63  
BCD O56  O56  O 0 1 N N N -11.092 -11.766 4.871  6.849  -0.311 1.195  O56  BCD 64  
BCD C66  C66  C 0 1 N N N -11.772 -9.657  5.726  4.780  -1.437 1.685  C66  BCD 65  
BCD O66  O66  O 0 1 N N N -12.379 -10.540 6.427  5.007  -1.091 3.040  O66  BCD 66  
BCD C17  C17  C 0 1 N N R -12.461 -8.130  2.145  3.201  -1.018 -1.871 C17  BCD 67  
BCD C27  C27  C 0 1 N N R -12.023 -7.621  0.792  2.164  -0.197 -2.630 C27  BCD 68  
BCD O27  O27  O 0 1 N N N -11.276 -8.655  0.107  2.829  0.696  -3.520 O27  BCD 69  
BCD C37  C37  C 0 1 N N R -11.132 -6.390  0.892  1.267  0.597  -1.679 C37  BCD 70  
BCD O37  O37  O 0 1 N N N -11.049 -5.776  -0.411 0.015  0.796  -2.340 O37  BCD 71  
BCD C47  C47  C 0 1 N N S -11.670 -5.344  1.883  1.033  -0.130 -0.347 C47  BCD 72  
BCD O47  O47  O 0 1 N N N -10.554 -4.443  2.051  1.925  0.422  0.636  O47  BCD 73  
BCD C57  C57  C 0 1 N N R -11.910 -6.045  3.225  1.337  -1.640 -0.414 C57  BCD 74  
BCD O57  O57  O 0 1 N N N -12.888 -7.112  3.002  2.571  -1.999 -1.048 O57  BCD 75  
BCD C67  C67  C 0 1 N N N -12.545 -5.111  4.255  0.213  -2.429 -1.082 C67  BCD 76  
BCD O67  O67  O 0 1 N N N -11.847 -5.338  5.480  -0.971 -2.250 -0.328 O67  BCD 77  
BCD H11  H11  H 0 1 N N N -11.777 -2.801  1.918  0.888  2.218  0.665  H11  BCD 78  
BCD H21  H21  H 0 1 N N N -9.916  -1.450  0.732  3.229  2.628  1.319  H21  BCD 79  
BCD HO21 1HO2 H 0 0 N N N -9.757  -2.868  -1.109 2.713  1.096  3.633  HO21 BCD 80  
BCD H31  H31  H 0 1 N N N -8.201  -3.945  1.083  2.874  3.720  3.595  H31  BCD 81  
BCD HO31 1HO3 H 0 0 N N N -6.619  -2.415  0.214  1.954  4.355  1.335  HO31 BCD 82  
BCD H41  H41  H 0 1 N N N -7.945  -1.181  2.415  0.473  3.705  4.451  H41  BCD 83  
BCD H51  H51  H 0 1 N N N -8.644  -3.849  3.653  -0.801 1.543  3.855  H51  BCD 84  
BCD H611 1H61 H 0 0 N N N -7.533  -2.154  5.213  -0.573 3.552  1.620  H611 BCD 85  
BCD H612 2H61 H 0 0 N N N -8.727  -1.014  4.888  -1.660 3.638  3.031  H612 BCD 86  
BCD HO61 1HO6 H 0 0 N N N -9.318  -2.353  6.721  -2.391 2.639  0.922  HO61 BCD 87  
BCD H12  H12  H 0 1 N N N -5.976  -0.908  2.993  0.321  2.590  6.396  H12  BCD 88  
BCD H22  H22  H 0 1 N N N -3.563  -1.364  2.551  1.379  1.198  8.120  H22  BCD 89  
BCD HO22 2HO2 H 0 0 N N N -3.882  -2.082  0.413  3.449  2.318  6.583  HO22 BCD 90  
BCD H32  H32  H 0 1 N N N -4.372  -4.296  2.375  3.329  0.222  5.964  H32  BCD 91  
BCD HO32 2HO3 H 0 0 N N N -2.049  -4.403  2.120  3.376  0.387  8.554  HO32 BCD 92  
BCD H42  H42  H 0 1 N N N -2.618  -2.809  4.487  1.204  -1.424 7.411  H42  BCD 93  
BCD H52  H52  H 0 1 N N N -5.459  -3.852  4.630  0.998  -0.453 4.495  H52  BCD 94  
BCD H621 1H62 H 0 0 N N N -3.787  -4.072  6.714  -0.222 -2.532 4.942  H621 BCD 95  
BCD H622 2H62 H 0 0 N N N -4.081  -2.466  6.965  -1.330 -1.170 4.634  H622 BCD 96  
BCD HO62 2HO6 H 0 0 N N N -5.796  -3.752  7.744  -0.919 -1.045 7.157  HO62 BCD 97  
BCD H13  H13  H 0 1 N N N -0.915  -4.091  4.626  1.134  -3.459 6.800  H13  BCD 98  
BCD H23  H23  H 0 1 N N N 0.155   -6.293  4.362  2.669  -5.287 7.038  H23  BCD 99  
BCD HO23 3HO2 H 0 0 N N N -0.773  -6.785  2.245  4.569  -3.709 7.796  HO23 BCD 100 
BCD H33  H33  H 0 1 N N N -2.708  -7.424  4.316  4.809  -3.704 5.520  H33  BCD 101 
BCD HO33 3HO3 H 0 0 N N N -1.482  -9.398  4.154  5.651  -5.885 5.515  HO33 BCD 102 
BCD H43  H43  H 0 1 N N N -0.495  -7.789  6.392  3.183  -6.147 4.624  H43  BCD 103 
BCD H53  H53  H 0 1 N N N -3.232  -6.373  6.509  2.978  -3.219 3.671  H53  BCD 104 
BCD H631 1H63 H 0 0 N N N -2.551  -7.258  8.712  2.579  -4.771 1.816  H631 BCD 105 
BCD H632 2H63 H 0 0 N N N -0.896  -6.855  8.483  1.085  -3.942 2.326  H632 BCD 106 
BCD HO63 3HO6 H 0 0 N N N -1.960  -5.331  9.922  0.316  -5.851 2.562  HO63 BCD 107 
BCD H14  H14  H 0 1 N N N -1.201  -9.198  8.115  3.565  -6.762 2.532  H14  BCD 108 
BCD H24  H24  H 0 1 N N N -1.093  -11.684 7.432  5.349  -8.472 2.471  H24  BCD 109 
BCD HO24 4HO2 H 0 0 N N N 0.093   -11.348 5.498  5.618  -7.759 5.071  HO24 BCD 110 
BCD H34  H34  H 0 1 N N N -2.853  -10.605 5.097  7.079  -6.766 4.266  H34  BCD 111 
BCD HO34 4HO3 H 0 0 N N N -2.749  -12.794 4.395  7.765  -8.715 4.197  HO34 BCD 112 
BCD H44  H44  H 0 1 N N N -3.401  -12.671 7.313  8.362  -6.593 1.782  H44  BCD 113 
BCD H54  H54  H 0 1 N N N -4.608  -9.905  6.804  6.639  -5.317 0.382  H54  BCD 114 
BCD H641 1H64 H 0 0 N N N -6.016  -11.647 8.234  5.873  -7.308 -0.821 H641 BCD 115 
BCD H642 2H64 H 0 0 N N N -4.696  -12.025 9.190  6.400  -8.333 0.539  H642 BCD 116 
BCD HO64 4HO6 H 0 0 N N N -5.973  -10.352 10.151 7.910  -6.775 -1.254 HO64 BCD 117 
BCD H15  H15  H 0 1 N N N -4.762  -14.134 6.486  9.038  -5.461 3.935  H15  BCD 118 
BCD H25  H25  H 0 1 N N N -6.029  -15.050 4.732  9.619  -3.161 4.558  H25  BCD 119 
BCD HO25 5HO2 H 0 0 N N N -4.726  -14.344 2.866  7.799  -2.710 5.649  HO25 BCD 120 
BCD H35  H35  H 0 1 N N N -6.408  -12.147 3.686  7.318  -2.236 2.785  H35  BCD 121 
BCD HO35 5HO3 H 0 0 N N N -7.848  -13.276 2.212  8.849  -0.307 3.251  HO35 BCD 122 
BCD H45  H45  H 0 1 N N N -8.430  -14.109 4.947  10.320 -1.857 2.350  H45  BCD 123 
BCD H55  H55  H 0 1 N N N -7.401  -11.421 6.047  8.614  -3.815 0.724  H55  BCD 124 
BCD H651 1H65 H 0 0 N N N -9.775  -12.428 6.553  11.596 -3.283 0.780  H651 BCD 125 
BCD H652 2H65 H 0 0 N N N -8.985  -13.706 7.352  10.468 -2.817 -0.520 H652 BCD 126 
BCD HO65 5HO6 H 0 0 N N N -9.446  -11.934 8.830  10.280 -4.824 -1.120 HO65 BCD 127 
BCD H16  H16  H 0 1 N N N -10.447 -13.647 4.340  7.335  -2.133 0.353  H16  BCD 128 
BCD H26  H26  H 0 1 N N N -11.667 -13.007 2.465  8.314  -1.208 -1.670 H26  BCD 129 
BCD HO26 6HO2 H 0 0 N N N -9.894  -12.851 0.879  8.751  0.926  -1.902 HO26 BCD 130 
BCD H36  H36  H 0 1 N N N -9.961  -10.524 2.019  6.306  0.987  -1.541 H36  BCD 131 
BCD HO36 6HO3 H 0 0 N N N -11.950 -10.135 0.720  6.455  0.253  -3.429 HO36 BCD 132 
BCD H46  H46  H 0 1 N N N -12.690 -10.423 3.250  5.267  -1.813 -0.860 H46  BCD 133 
BCD H56  H56  H 0 1 N N N -10.008 -9.903  4.545  5.032  0.565  1.019  H56  BCD 134 
BCD H661 1H66 H 0 0 N N N -11.098 -9.016  6.341  5.184  -2.432 1.495  H661 BCD 135 
BCD H662 2H66 H 0 0 N N N -12.459 -8.857  5.362  3.707  -1.434 1.488  H662 BCD 136 
BCD HO66 6HO6 H 0 0 N N N -12.839 -10.108 7.137  4.314  -1.527 3.564  HO66 BCD 137 
BCD H17  H17  H 0 1 N N N -13.321 -8.819  1.976  3.824  -1.547 -2.602 H17  BCD 138 
BCD H27  H27  H 0 1 N N N -12.948 -7.344  0.234  1.552  -0.864 -3.249 H27  BCD 139 
BCD HO27 7HO2 H 0 0 N N N -11.000 -8.334  -0.744 2.155  1.033  -4.131 HO27 BCD 140 
BCD H37  H37  H 0 1 N N N -10.135 -6.727  1.260  1.685  1.597  -1.513 H37  BCD 141 
BCD HO37 7HO3 H 0 0 N N N -10.493 -5.008  -0.348 -0.660 0.408  -1.765 HO37 BCD 142 
BCD H47  H47  H 0 1 N N N -12.608 -4.845  1.545  -0.002 -0.001 -0.004 H47  BCD 143 
BCD H57  H57  H 0 1 N N N -10.924 -6.406  3.601  1.420  -2.020 0.611  H57  BCD 144 
BCD H671 1H67 H 0 0 N N N -12.552 -4.041  3.939  0.469  -3.487 -1.108 H671 BCD 145 
BCD H672 2H67 H 0 0 N N N -13.649 -5.233  4.344  0.055  -2.062 -2.096 H672 BCD 146 
BCD HO67 7HO6 H 0 0 N N N -12.241 -4.757  6.120  -1.670 -1.983 -0.950 HO67 BCD 147 
# 
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 
BCD C11 C21  SING N N 1   
BCD C11 O51  SING N N 2   
BCD C11 O47  SING N N 3   
BCD C11 H11  SING N N 4   
BCD C21 O21  SING N N 5   
BCD C21 C31  SING N N 6   
BCD C21 H21  SING N N 7   
BCD O21 HO21 SING N N 8   
BCD C31 O31  SING N N 9   
BCD C31 C41  SING N N 10  
BCD C31 H31  SING N N 11  
BCD O31 HO31 SING N N 12  
BCD C41 O41  SING N N 13  
BCD C41 C51  SING N N 14  
BCD C41 H41  SING N N 15  
BCD O41 C12  SING N N 16  
BCD C51 O51  SING N N 17  
BCD C51 C61  SING N N 18  
BCD C51 H51  SING N N 19  
BCD C61 O61  SING N N 20  
BCD C61 H611 SING N N 21  
BCD C61 H612 SING N N 22  
BCD O61 HO61 SING N N 23  
BCD C12 C22  SING N N 24  
BCD C12 O52  SING N N 25  
BCD C12 H12  SING N N 26  
BCD C22 O22  SING N N 27  
BCD C22 C32  SING N N 28  
BCD C22 H22  SING N N 29  
BCD O22 HO22 SING N N 30  
BCD C32 O32  SING N N 31  
BCD C32 C42  SING N N 32  
BCD C32 H32  SING N N 33  
BCD O32 HO32 SING N N 34  
BCD C42 O42  SING N N 35  
BCD C42 C52  SING N N 36  
BCD C42 H42  SING N N 37  
BCD O42 C13  SING N N 38  
BCD C52 O52  SING N N 39  
BCD C52 C62  SING N N 40  
BCD C52 H52  SING N N 41  
BCD C62 O62  SING N N 42  
BCD C62 H621 SING N N 43  
BCD C62 H622 SING N N 44  
BCD O62 HO62 SING N N 45  
BCD C13 C23  SING N N 46  
BCD C13 O53  SING N N 47  
BCD C13 H13  SING N N 48  
BCD C23 O23  SING N N 49  
BCD C23 C33  SING N N 50  
BCD C23 H23  SING N N 51  
BCD O23 HO23 SING N N 52  
BCD C33 O33  SING N N 53  
BCD C33 C43  SING N N 54  
BCD C33 H33  SING N N 55  
BCD O33 HO33 SING N N 56  
BCD C43 O43  SING N N 57  
BCD C43 C53  SING N N 58  
BCD C43 H43  SING N N 59  
BCD O43 C14  SING N N 60  
BCD C53 O53  SING N N 61  
BCD C53 C63  SING N N 62  
BCD C53 H53  SING N N 63  
BCD C63 O63  SING N N 64  
BCD C63 H631 SING N N 65  
BCD C63 H632 SING N N 66  
BCD O63 HO63 SING N N 67  
BCD C14 C24  SING N N 68  
BCD C14 O54  SING N N 69  
BCD C14 H14  SING N N 70  
BCD C24 O24  SING N N 71  
BCD C24 C34  SING N N 72  
BCD C24 H24  SING N N 73  
BCD O24 HO24 SING N N 74  
BCD C34 O34  SING N N 75  
BCD C34 C44  SING N N 76  
BCD C34 H34  SING N N 77  
BCD O34 HO34 SING N N 78  
BCD C44 O44  SING N N 79  
BCD C44 C54  SING N N 80  
BCD C44 H44  SING N N 81  
BCD O44 C15  SING N N 82  
BCD C54 O54  SING N N 83  
BCD C54 C64  SING N N 84  
BCD C54 H54  SING N N 85  
BCD C64 O64  SING N N 86  
BCD C64 H641 SING N N 87  
BCD C64 H642 SING N N 88  
BCD O64 HO64 SING N N 89  
BCD C15 C25  SING N N 90  
BCD C15 O55  SING N N 91  
BCD C15 H15  SING N N 92  
BCD C25 O25  SING N N 93  
BCD C25 C35  SING N N 94  
BCD C25 H25  SING N N 95  
BCD O25 HO25 SING N N 96  
BCD C35 O35  SING N N 97  
BCD C35 C45  SING N N 98  
BCD C35 H35  SING N N 99  
BCD O35 HO35 SING N N 100 
BCD C45 O45  SING N N 101 
BCD C45 C55  SING N N 102 
BCD C45 H45  SING N N 103 
BCD O45 C16  SING N N 104 
BCD C55 O55  SING N N 105 
BCD C55 C65  SING N N 106 
BCD C55 H55  SING N N 107 
BCD C65 O65  SING N N 108 
BCD C65 H651 SING N N 109 
BCD C65 H652 SING N N 110 
BCD O65 HO65 SING N N 111 
BCD C16 C26  SING N N 112 
BCD C16 O56  SING N N 113 
BCD C16 H16  SING N N 114 
BCD C26 O26  SING N N 115 
BCD C26 C36  SING N N 116 
BCD C26 H26  SING N N 117 
BCD O26 HO26 SING N N 118 
BCD C36 O36  SING N N 119 
BCD C36 C46  SING N N 120 
BCD C36 H36  SING N N 121 
BCD O36 HO36 SING N N 122 
BCD C46 O46  SING N N 123 
BCD C46 C56  SING N N 124 
BCD C46 H46  SING N N 125 
BCD O46 C17  SING N N 126 
BCD C56 O56  SING N N 127 
BCD C56 C66  SING N N 128 
BCD C56 H56  SING N N 129 
BCD C66 O66  SING N N 130 
BCD C66 H661 SING N N 131 
BCD C66 H662 SING N N 132 
BCD O66 HO66 SING N N 133 
BCD C17 C27  SING N N 134 
BCD C17 O57  SING N N 135 
BCD C17 H17  SING N N 136 
BCD C27 O27  SING N N 137 
BCD C27 C37  SING N N 138 
BCD C27 H27  SING N N 139 
BCD O27 HO27 SING N N 140 
BCD C37 O37  SING N N 141 
BCD C37 C47  SING N N 142 
BCD C37 H37  SING N N 143 
BCD O37 HO37 SING N N 144 
BCD C47 O47  SING N N 145 
BCD C47 C57  SING N N 146 
BCD C47 H47  SING N N 147 
BCD C57 O57  SING N N 148 
BCD C57 C67  SING N N 149 
BCD C57 H57  SING N N 150 
BCD C67 O67  SING N N 151 
BCD C67 H671 SING N N 152 
BCD C67 H672 SING N N 153 
BCD O67 HO67 SING N N 154 
# 
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 
BCD SMILES           ACDLabs              10.04 O1C8C(O)C(O)C(OC7C(O)C(O)C(OC6C(O)C(O)C(OC5C(O)C(O)C(OC4C(O)C(O)C(OC3C(O)C(O)C(OC2C(OC1C(O)C2O)CO)OC3CO)OC4CO)OC5CO)OC6CO)OC7CO)OC8CO 
BCD InChI            InChI                1.02b 
;InChI=1/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,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-,37-,38-,39-,40-,41-,42-/m1/s1
;
BCD InChIKey         InChI                1.02b WHGYBXFWUBPSRW-FOUAGVGXBA 
BCD SMILES_CANONICAL CACTVS               3.341 
;OC[C@H]1O[C@@H]2O[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[C@@H]8CO)O[C@H]1[C@H](O)[C@H]2O
;
BCD SMILES           CACTVS               3.341 
OC[CH]1O[CH]2O[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[CH]8CO)O[CH]1[CH](O)[CH]2O 
BCD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 
;C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)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](O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)CO)O)O)O
;
BCD SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C2C(C(C(O1)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(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O 
# 
_pdbx_chem_comp_identifier.comp_id           BCD 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        
;(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2~3,6~.2~8,11~.2~13,16~.2~18,21~.2~23,26~.2~28,31~]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol (non-preferred name)
;
# 
