data_PRDCC_001136
# 
_chem_comp.id                                    PRD_001136 
_chem_comp.name                                  "SUGAR (6-MER)" 
_chem_comp.formula                               "C57 H82 O26" 
_chem_comp.formula_weight                        1183.245 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             ? 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     ? 
_chem_comp.pdbx_modified_date                    ? 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   ? 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_pcm                              ? 
_chem_comp.pdbx_processing_site                  ? 
# 
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_ref_id 
_chem_comp_atom.pdbx_component_id 
_chem_comp_atom.pdbx_ordinal 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
PRD_001136 C1  C1  C 0 1 N N S -6.591  28.587 58.822 -8.579  -3.462  -0.595 1GL 1 C1     polymer 1 1 1   ? ? ? 
PRD_001136 C2  C2  C 0 1 N N N -7.862  29.286 58.685 -9.916  -4.205  -0.648 1GL 1 C2     polymer 1 1 2   ? ? ? 
PRD_001136 C3  C3  C 0 1 N N R -8.697  28.840 57.513 -9.652  -5.714  -0.685 1GL 1 C3     polymer 1 1 3   ? ? ? 
PRD_001136 O1  O1  O 0 1 N N N -9.899  29.594 57.358 -8.937  -6.045  -1.877 1GL 1 O3     polymer 1 1 4   ? ? ? 
PRD_001136 C4  C4  C 0 1 N N R -7.881  28.840 56.284 -8.818  -6.105  0.539  1GL 1 C4     polymer 1 1 5   ? ? ? 
PRD_001136 O2  O2  O 0 1 N N N -7.522  30.128 55.955 -8.504  -7.497  0.477  1GL 1 O4     polymer 1 1 6   ? ? ? 
PRD_001136 C5  C5  C 0 1 N N N -8.055  30.681 54.758 -8.357  -8.117  1.757  1GL 1 CME    polymer 1 1 7   ? ? ? 
PRD_001136 C6  C6  C 0 1 N N R -6.618  27.979 56.449 -7.523  -5.288  0.546  1GL 1 C5     polymer 1 1 8   ? ? ? 
PRD_001136 O3  O3  O 0 1 N N N -5.879  28.508 57.580 -7.840  -3.895  0.549  1GL 1 O5     polymer 1 1 9   ? ? ? 
PRD_001136 C7  C7  C 0 1 N N N -5.657  27.974 55.314 -6.702  -5.622  -0.702 1GL 1 C6     polymer 1 1 10  ? ? ? 
PRD_001136 O4  O4  O 0 1 N N N -5.174  24.439 61.588 -6.203  1.131   -0.096 2GL 2 O5     polymer 1 1 11  ? ? ? 
PRD_001136 C8  C8  C 0 1 N N R -5.321  24.085 60.205 -5.778  -0.095  0.502  2GL 2 C1     polymer 1 1 12  ? ? ? 
PRD_001136 C9  C9  C 0 1 N N N -6.256  25.011 59.542 -6.985  -1.018  0.685  2GL 2 C2     polymer 1 1 13  ? ? ? 
PRD_001136 C10 C10 C 0 1 N N R -5.839  26.456 59.680 -7.648  -1.255  -0.676 2GL 2 C3     polymer 1 1 14  ? ? ? 
PRD_001136 O5  O5  O 0 1 N N N -6.940  27.277 59.246 -8.818  -2.056  -0.504 2GL 2 O3     polymer 1 1 15  ? ? ? 
PRD_001136 C11 C11 C 0 1 N N R -5.442  26.759 61.139 -8.036  0.096   -1.284 2GL 2 C4     polymer 1 1 16  ? ? ? 
PRD_001136 O6  O6  O 0 1 N N N -6.690  26.774 61.976 -9.017  0.747   -0.435 2GL 2 O4     polymer 1 1 17  ? ? ? 
PRD_001136 C12 C12 C 0 1 N N N -8.289  27.747 63.358 -10.948 2.270   -0.218 2GL 2 CME    polymer 1 1 18  ? ? ? 
PRD_001136 C13 C13 C 0 1 N N N -7.171  27.893 62.517 -9.900  1.560   -1.036 2GL 2 CO4    polymer 1 1 19  ? ? ? 
PRD_001136 O7  O7  O 0 1 N N N -6.583  28.957 62.249 -9.854  1.723   -2.232 2GL 2 OC4    polymer 1 1 20  ? ? ? 
PRD_001136 C14 C14 C 0 1 N N R -4.554  25.713 61.709 -6.788  0.976   -1.391 2GL 2 C5     polymer 1 1 21  ? ? ? 
PRD_001136 C15 C15 C 0 1 N N N -4.190  25.877 63.175 -7.177  2.349   -1.942 2GL 2 C6     polymer 1 1 22  ? ? ? 
PRD_001136 C16 C16 C 0 1 N N N -0.792  17.340 62.783 1.278   4.358   0.598  CPH 3 C1     polymer 1 1 23  ? ? ? 
PRD_001136 O8  O8  O 0 1 N N N -0.739  16.239 62.220 1.732   4.813   1.628  CPH 3 O1     polymer 1 1 24  ? ? ? 
PRD_001136 C17 C17 C 0 1 N N S 0.107   17.476 63.975 1.970   4.585   -0.729 CPH 3 C2     polymer 1 1 25  ? ? ? 
PRD_001136 C18 C18 C 0 1 N N R 0.733   18.837 64.034 0.886   4.918   -1.762 CPH 3 C3     polymer 1 1 26  ? ? ? 
PRD_001136 C19 C19 C 0 1 N N N -0.342  19.935 64.043 -0.031  3.710   -1.940 CPH 3 C4     polymer 1 1 27  ? ? ? 
PRD_001136 C20 C20 C 0 1 Y N N -3.926  21.855 61.284 -3.501  1.333   0.588  CPH 3 C5     polymer 1 1 28  ? ? ? 
PRD_001136 C21 C21 C 0 1 Y N N -4.970  21.717 60.438 -4.039  0.899   1.781  CPH 3 C6     polymer 1 1 29  ? ? ? 
PRD_001136 C22 C22 C 0 1 Y N N -5.387  20.493 59.864 -3.416  1.195   2.995  CPH 3 C7     polymer 1 1 30  ? ? ? 
PRD_001136 C23 C23 C 0 1 Y N N -4.617  19.356 60.187 -2.243  1.918   3.028  CPH 3 C8     polymer 1 1 31  ? ? ? 
PRD_001136 O9  O9  O 0 1 N N N -4.929  18.198 59.628 -1.647  2.199   4.214  CPH 3 O8     polymer 1 1 32  ? ? ? 
PRD_001136 C24 C24 C 0 1 Y N N -2.630  18.339 61.370 -0.490  3.129   1.816  CPH 3 C9     polymer 1 1 33  ? ? ? 
PRD_001136 O10 O10 O 0 1 N N N -2.900  17.185 60.732 0.129   3.435   2.980  CPH 3 O9     polymer 1 1 34  ? ? ? 
PRD_001136 C25 C25 C 0 1 N N S 1.711   19.035 65.254 0.065   6.113   -1.273 CPH 3 "C1'"  polymer 1 1 35  ? ? ? 
PRD_001136 O11 O11 O 0 1 N N N 0.860   19.066 66.407 -1.027  6.338   -2.167 CPH 3 "O1'"  polymer 1 1 36  ? ? ? 
PRD_001136 C26 C26 C 0 1 Y N N -2.119  20.851 62.586 -1.748  2.533   -0.622 CPH 3 C10    polymer 1 1 37  ? ? ? 
PRD_001136 C27 C27 C 0 1 N N N 2.533   20.225 65.108 0.940   7.339   -1.231 CPH 3 "C2'"  polymer 1 1 38  ? ? ? 
PRD_001136 O12 O12 O 0 1 N N N 3.178   20.410 64.089 0.983   8.084   -2.181 CPH 3 "O2'"  polymer 1 1 39  ? ? ? 
PRD_001136 C28 C28 C 0 1 N N S 2.621   21.255 66.248 1.762   7.636   -0.003 CPH 3 "C3'"  polymer 1 1 40  ? ? ? 
PRD_001136 O13 O13 O 0 1 N N N 3.861   22.006 66.088 2.799   8.562   -0.336 CPH 3 "O3'"  polymer 1 1 41  ? ? ? 
PRD_001136 C29 C29 C 0 1 N N R 1.386   22.116 66.348 0.864   8.243   1.077  CPH 3 "C4'"  polymer 1 1 42  ? ? ? 
PRD_001136 O14 O14 O 0 1 N N N 1.283   22.802 65.053 0.193   9.389   0.550  CPH 3 "O4'"  polymer 1 1 43  ? ? ? 
PRD_001136 C30 C30 C 0 1 Y N N -1.399  19.758 62.984 -0.598  3.257   -0.621 CPH 3 C4A    polymer 1 1 44  ? ? ? 
PRD_001136 C31 C31 C 0 1 N N N 1.544   23.021 67.509 1.719   8.659   2.276  CPH 3 "C5'"  polymer 1 1 45  ? ? ? 
PRD_001136 C32 C32 C 0 1 Y N N -3.172  20.767 61.667 -2.315  2.081   0.586  CPH 3 C5A    polymer 1 1 46  ? ? ? 
PRD_001136 C33 C33 C 0 1 Y N N -3.442  19.450 61.061 -1.675  2.373   1.820  CPH 3 C8A    polymer 1 1 47  ? ? ? 
PRD_001136 C34 C34 C 0 1 Y N N -1.608  18.449 62.325 0.044   3.563   0.598  CPH 3 C9A    polymer 1 1 48  ? ? ? 
PRD_001136 C35 C35 C 0 1 N N N -6.587  20.381 58.985 -4.026  0.709   4.284  CPH 3 CC7    polymer 1 1 49  ? ? ? 
PRD_001136 O15 O15 O 0 1 N N N -5.792  22.785 60.074 -5.188  0.175   1.775  CPH 3 O6     polymer 1 1 50  ? ? ? 
PRD_001136 O16 O16 O 0 1 N N N 1.134   16.516 63.981 2.668   3.401   -1.122 CPH 3 O2     polymer 1 1 51  ? ? ? 
PRD_001136 C36 C36 C 0 1 N N N 1.338   18.177 67.501 -2.311  6.285   -1.541 CPH 3 CME    polymer 1 1 52  ? ? ? 
PRD_001136 C37 C37 C 0 1 N N R 0.798   15.172 64.420 4.017   3.340   -0.655 DDA 4 C1     polymer 1 1 53  ? ? ? 
PRD_001136 C38 C38 C 0 1 N N N 1.902   14.265 63.992 4.624   1.984   -1.025 DDA 4 C2     polymer 1 1 54  ? ? ? 
PRD_001136 C39 C39 C 0 1 N N R 1.728   12.877 64.600 6.088   1.948   -0.574 DDA 4 C3     polymer 1 1 55  ? ? ? 
PRD_001136 C40 C40 C 0 1 N N S 1.476   13.002 66.054 6.838   3.117   -1.220 DDA 4 C4     polymer 1 1 56  ? ? ? 
PRD_001136 C41 C41 C 0 1 N N R 0.336   13.965 66.332 6.145   4.429   -0.842 DDA 4 C5     polymer 1 1 57  ? ? ? 
PRD_001136 C42 C42 C 0 1 N N N 0.061   14.145 67.818 6.853   5.597   -1.532 DDA 4 C6     polymer 1 1 58  ? ? ? 
PRD_001136 O17 O17 O 0 1 N N N 0.698   15.243 65.824 4.780   4.384   -1.262 DDA 4 O5     polymer 1 1 59  ? ? ? 
PRD_001136 O18 O18 O 0 1 N N N 2.944   12.204 64.277 6.684   0.715   -0.981 DDA 4 O3     polymer 1 1 60  ? ? ? 
PRD_001136 O19 O19 O 0 1 N N N 1.099   11.724 66.610 8.187   3.137   -0.749 DDA 4 O4     polymer 1 1 61  ? ? ? 
PRD_001136 C43 C43 C 0 1 N N R 2.873   10.853 63.942 6.565   -0.334  -0.017 DDA 5 C1     polymer 1 1 62  ? ? ? 
PRD_001136 C44 C44 C 0 1 N N N 4.095   10.410 63.224 7.123   -1.633  -0.605 DDA 5 C2     polymer 1 1 63  ? ? ? 
PRD_001136 C45 C45 C 0 1 N N R 4.179   8.954  62.988 7.047   -2.737  0.454  DDA 5 C3     polymer 1 1 64  ? ? ? 
PRD_001136 C46 C46 C 0 1 N N S 3.957   8.185  64.285 7.814   -2.286  1.702  DDA 5 C4     polymer 1 1 65  ? ? ? 
PRD_001136 C47 C47 C 0 1 N N R 2.696   8.696  64.957 7.229   -0.962  2.200  DDA 5 C5     polymer 1 1 66  ? ? ? 
PRD_001136 C48 C48 C 0 1 N N N 2.549   8.112  66.320 8.028   -0.475  3.410  DDA 5 C6     polymer 1 1 67  ? ? ? 
PRD_001136 O20 O20 O 0 1 N N N 2.779   10.110 65.190 7.302   0.012   1.157  DDA 5 O5     polymer 1 1 68  ? ? ? 
PRD_001136 O21 O21 O 0 1 N N N 5.499   8.652  62.467 7.633   -3.934  -0.060 DDA 5 O3     polymer 1 1 69  ? ? ? 
PRD_001136 O22 O22 O 0 1 N N N 3.889   6.779  64.024 7.689   -3.278  2.723  DDA 5 O4     polymer 1 1 70  ? ? ? 
PRD_001136 C49 C49 C 0 1 N N R 5.587   8.547  61.083 6.709   -4.789  -0.737 ERI 6 C1     polymer 1 1 71  ? ? ? 
PRD_001136 C50 C50 C 0 1 N N N 6.973   9.020  60.596 7.463   -5.971  -1.351 ERI 6 C2     polymer 1 1 72  ? ? ? 
PRD_001136 C51 C51 C 0 1 N N S 8.022   7.984  60.929 6.460   -6.914  -2.022 ERI 6 C3     polymer 1 1 73  ? ? ? 
PRD_001136 O23 O23 O 0 1 N N N 9.158   8.412  60.126 5.803   -6.231  -3.091 ERI 6 O3     polymer 1 1 74  ? ? ? 
PRD_001136 C52 C52 C 0 1 N N N 8.515   7.966  62.424 7.196   -8.137  -2.572 ERI 6 CC3    polymer 1 1 75  ? ? ? 
PRD_001136 C53 C53 C 0 1 N N S 7.557   6.662  60.445 5.424   -7.360  -0.985 ERI 6 C4     polymer 1 1 76  ? ? ? 
PRD_001136 O24 O24 O 0 1 N N N 8.585   5.694  60.839 6.083   -8.112  0.068  ERI 6 O4     polymer 1 1 77  ? ? ? 
PRD_001136 C54 C54 C 0 1 N N N 10.112  3.897  60.396 5.979   -9.885  1.783  ERI 6 CME    polymer 1 1 78  ? ? ? 
PRD_001136 C55 C55 C 0 1 N N N 9.066   4.841  59.922 5.362   -9.064  0.680  ERI 6 CO4    polymer 1 1 79  ? ? ? 
PRD_001136 O25 O25 O 0 1 N N N 8.759   4.971  58.769 4.217   -9.262  0.348  ERI 6 OC4    polymer 1 1 80  ? ? ? 
PRD_001136 C56 C56 C 0 1 N N S 6.284   6.257  60.936 4.748   -6.124  -0.385 ERI 6 C5     polymer 1 1 81  ? ? ? 
PRD_001136 O26 O26 O 0 1 N N N 5.258   7.204  60.652 5.741   -5.275  0.195  ERI 6 O5     polymer 1 1 82  ? ? ? 
PRD_001136 C57 C57 C 0 1 N N N 5.725   4.935  60.402 4.006   -5.364  -1.486 ERI 6 C6     polymer 1 1 83  ? ? ? 
PRD_001136 H1  H1  H 0 1 N N N -5.972  29.084 59.583 -8.008  -3.676  -1.499 1GL 1 H1     polymer 1 1 84  ? ? ? 
PRD_001136 H2  H2  H 0 1 N N N -8.445  29.123 59.604 -10.505 -3.960  0.236  1GL 1 H21    polymer 1 1 85  ? ? ? 
PRD_001136 H3  H3  H 0 1 N N N -7.653  30.360 58.569 -10.463 -3.909  -1.544 1GL 1 H22    polymer 1 1 86  ? ? ? 
PRD_001136 H4  H4  H 0 1 N N N -8.983  27.796 57.709 -10.601 -6.250  -0.667 1GL 1 H3     polymer 1 1 87  ? ? ? 
PRD_001136 H5  H5  H 0 1 N N N -10.382 29.270 56.607 -9.405  -5.818  -2.692 1GL 1 HO3    polymer 1 1 88  ? ? ? 
PRD_001136 H6  H6  H 0 1 N N N -8.479  28.402 55.471 -9.384  -5.899  1.447  1GL 1 H4     polymer 1 1 89  ? ? ? 
PRD_001136 H7  H7  H 0 0 N N N -7.682  31.708 54.630 -9.288  -8.022  2.315  1GL 1 HM41   polymer 1 1 90  ? ? ? 
PRD_001136 H8  H8  H 0 0 N N N -7.743  30.068 53.900 -8.120  -9.172  1.624  1GL 1 HM42   polymer 1 1 91  ? ? ? 
PRD_001136 H9  H9  H 0 0 N N N -9.153  30.695 54.818 -7.552  -7.630  2.306  1GL 1 HM43   polymer 1 1 92  ? ? ? 
PRD_001136 H10 H10 H 0 1 N N N -6.928  26.945 56.662 -6.944  -5.531  1.437  1GL 1 H5     polymer 1 1 93  ? ? ? 
PRD_001136 H11 H11 H 0 1 N N N -4.804  27.324 55.558 -7.220  -5.251  -1.587 1GL 1 H61    polymer 1 1 94  ? ? ? 
PRD_001136 H12 H12 H 0 1 N N N -6.159  27.597 54.411 -5.722  -5.150  -0.629 1GL 1 H62    polymer 1 1 95  ? ? ? 
PRD_001136 H13 H13 H 0 1 N N N -5.298  28.998 55.133 -6.581  -6.702  -0.778 1GL 1 H63    polymer 1 1 96  ? ? ? 
PRD_001136 H14 H14 H 0 1 N N N -4.342  24.171 59.711 -5.044  -0.579  -0.143 2GL 2 H1     polymer 1 1 97  ? ? ? 
PRD_001136 H15 H15 H 0 1 N N N -6.303  24.759 58.472 -6.656  -1.971  1.100  2GL 2 H21    polymer 1 1 98  ? ? ? 
PRD_001136 H16 H16 H 0 1 N N N -7.252  24.887 59.992 -7.701  -0.553  1.362  2GL 2 H22    polymer 1 1 99  ? ? ? 
PRD_001136 H17 H17 H 0 1 N N N -4.965  26.636 59.037 -6.949  -1.767  -1.337 2GL 2 H3     polymer 1 1 100 ? ? ? 
PRD_001136 H18 H18 H 0 1 N N N -4.948  27.741 61.186 -8.459  -0.059  -2.276 2GL 2 H4     polymer 1 1 101 ? ? ? 
PRD_001136 H19 H19 H 0 0 N N N -8.579  28.730 63.757 -10.560 3.234   0.112  2GL 2 HM41   polymer 1 1 102 ? ? ? 
PRD_001136 H20 H20 H 0 0 N N N -9.126  27.322 62.785 -11.839 2.426   -0.826 2GL 2 HM42   polymer 1 1 103 ? ? ? 
PRD_001136 H21 H21 H 0 0 N N N -8.036  27.074 64.191 -11.203 1.664   0.651  2GL 2 HM43   polymer 1 1 104 ? ? ? 
PRD_001136 H22 H22 H 0 1 N N N -3.618  25.709 61.132 -6.068  0.507   -2.061 2GL 2 H5     polymer 1 1 105 ? ? ? 
PRD_001136 H23 H23 H 0 1 N N N -3.534  25.050 63.485 -7.897  2.819   -1.271 2GL 2 H61    polymer 1 1 106 ? ? ? 
PRD_001136 H24 H24 H 0 1 N N N -3.667  26.834 63.318 -6.289  2.976   -2.018 2GL 2 H62    polymer 1 1 107 ? ? ? 
PRD_001136 H25 H25 H 0 1 N N N -5.106  25.866 63.784 -7.624  2.231   -2.929 2GL 2 H63    polymer 1 1 108 ? ? ? 
PRD_001136 H26 H26 H 0 1 N N N -0.509  17.349 64.878 2.670   5.416   -0.645 CPH 3 H2     polymer 1 1 109 ? ? ? 
PRD_001136 H27 H27 H 0 1 N N N 1.331   18.971 63.120 1.354   5.162   -2.715 CPH 3 H3     polymer 1 1 110 ? ? ? 
PRD_001136 H28 H28 H 0 1 N N N -0.833  19.932 65.027 -0.849  3.978   -2.608 CPH 3 H4     polymer 1 1 111 ? ? ? 
PRD_001136 H29 H29 H 0 1 N N N 0.151   20.905 63.882 0.538   2.892   -2.383 CPH 3 H4A    polymer 1 1 112 ? ? ? 
PRD_001136 H30 H30 H 0 1 N N N -3.678  22.834 61.667 -3.993  1.097   -0.345 CPH 3 H5     polymer 1 1 113 ? ? ? 
PRD_001136 H31 H31 H 0 1 N N N -4.331  17.526 59.935 -1.011  1.530   4.503  CPH 3 HO8    polymer 1 1 114 ? ? ? 
PRD_001136 H32 H32 H 0 1 N N N -2.286  16.516 61.013 -0.165  4.267   3.376  CPH 3 HO9    polymer 1 1 115 ? ? ? 
PRD_001136 H33 H33 H 0 1 N N N 2.363   18.150 65.304 -0.319  5.906   -0.275 CPH 3 "H1'"  polymer 1 1 116 ? ? ? 
PRD_001136 H34 H34 H 0 1 N N N -1.865  21.817 62.997 -2.233  2.301   -1.559 CPH 3 H10    polymer 1 1 117 ? ? ? 
PRD_001136 H35 H35 H 0 1 N N N 2.694   20.685 67.186 2.205   6.713   0.370  CPH 3 "H3'"  polymer 1 1 118 ? ? ? 
PRD_001136 H36 H36 H 0 0 N N N 4.253   21.796 65.248 2.476   9.408   -0.675 CPH 3 "HO3'" polymer 1 1 119 ? ? ? 
PRD_001136 H37 H37 H 0 1 N N N 0.507   21.472 66.499 0.128   7.504   1.395  CPH 3 "H4'"  polymer 1 1 120 ? ? ? 
PRD_001136 H38 H38 H 0 0 N N N 0.518   23.365 65.052 0.788   10.088  0.247  CPH 3 "HO4'" polymer 1 1 121 ? ? ? 
PRD_001136 H39 H39 H 0 1 N N N 0.653   23.659 67.601 2.455   9.397   1.959  CPH 3 "H5'"  polymer 1 1 122 ? ? ? 
PRD_001136 H40 H40 H 0 0 N N N 1.664   22.424 68.425 1.079   9.091   3.046  CPH 3 "H5'A" polymer 1 1 123 ? ? ? 
PRD_001136 H41 H41 H 0 0 N N N 2.433   23.652 67.364 2.231   7.785   2.678  CPH 3 "H5'B" polymer 1 1 124 ? ? ? 
PRD_001136 H42 H42 H 0 1 N N N -6.289  20.530 57.937 -3.626  -0.276  4.527  CPH 3 HC7    polymer 1 1 125 ? ? ? 
PRD_001136 H43 H43 H 0 0 N N N -7.034  19.383 59.101 -3.784  1.406   5.086  CPH 3 HC7A   polymer 1 1 126 ? ? ? 
PRD_001136 H44 H44 H 0 0 N N N -7.323  21.147 59.270 -5.108  0.644   4.173  CPH 3 HC7B   polymer 1 1 127 ? ? ? 
PRD_001136 H45 H45 H 0 1 N N N 0.648   18.242 68.355 -3.088  6.395   -2.297 CPH 3 HME    polymer 1 1 128 ? ? ? 
PRD_001136 H46 H46 H 0 0 N N N 1.376   17.139 67.139 -2.429  5.327   -1.035 CPH 3 HMEA   polymer 1 1 129 ? ? ? 
PRD_001136 H47 H47 H 0 0 N N N 2.343   18.492 67.817 -2.394  7.092   -0.813 CPH 3 HMEB   polymer 1 1 130 ? ? ? 
PRD_001136 H48 H48 H 0 1 N N N -0.151  14.846 63.970 4.032   3.461   0.428  DDA 4 H1     polymer 1 1 131 ? ? ? 
PRD_001136 H49 H49 H 0 1 N N N 1.896   14.182 62.895 4.070   1.188   -0.527 DDA 4 H21    polymer 1 1 132 ? ? ? 
PRD_001136 H50 H50 H 0 1 N N N 2.863   14.686 64.322 4.573   1.844   -2.105 DDA 4 H22    polymer 1 1 133 ? ? ? 
PRD_001136 H51 H51 H 0 1 N N N 0.874   12.379 64.118 6.137   2.038   0.511  DDA 4 H3     polymer 1 1 134 ? ? ? 
PRD_001136 H52 H52 H 0 1 N N N 2.384   13.373 66.551 6.831   3.000   -2.303 DDA 4 H4     polymer 1 1 135 ? ? ? 
PRD_001136 H53 H53 H 0 1 N N N -0.576  13.598 65.838 6.189   4.565   0.239  DDA 4 H5     polymer 1 1 136 ? ? ? 
PRD_001136 H54 H54 H 0 1 N N N -0.772  14.851 67.954 6.809   5.461   -2.613 DDA 4 H61    polymer 1 1 137 ? ? ? 
PRD_001136 H55 H55 H 0 1 N N N -0.205  13.174 68.262 6.360   6.531   -1.263 DDA 4 H62    polymer 1 1 138 ? ? ? 
PRD_001136 H56 H56 H 0 1 N N N 0.961   14.540 68.312 7.895   5.631   -1.212 DDA 4 H63    polymer 1 1 139 ? ? ? 
PRD_001136 H57 H57 H 0 1 N N N 0.940   11.818 67.542 8.722   3.853   -1.118 DDA 4 HO4    polymer 1 1 140 ? ? ? 
PRD_001136 H58 H58 H 0 1 N N N 1.989   10.651 63.319 5.515   -0.473  0.241  DDA 5 H1     polymer 1 1 141 ? ? ? 
PRD_001136 H59 H59 H 0 1 N N N 4.122   10.917 62.248 6.533   -1.922  -1.475 DDA 5 H21    polymer 1 1 142 ? ? ? 
PRD_001136 H60 H60 H 0 1 N N N 4.970   10.712 63.818 8.161   -1.482  -0.900 DDA 5 H22    polymer 1 1 143 ? ? ? 
PRD_001136 H61 H61 H 0 1 N N N 3.411   8.654  62.260 6.005   -2.922  0.715  DDA 5 H3     polymer 1 1 144 ? ? ? 
PRD_001136 H62 H62 H 0 1 N N N 4.807   8.389  64.952 8.866   -2.149  1.452  DDA 5 H4     polymer 1 1 145 ? ? ? 
PRD_001136 H63 H63 H 0 1 N N N 1.819   8.449  64.341 6.188   -1.109  2.487  DDA 5 H5     polymer 1 1 146 ? ? ? 
PRD_001136 H64 H64 H 0 1 N N N 1.630   8.496  66.787 9.069   -0.326  3.122  DDA 5 H61    polymer 1 1 147 ? ? ? 
PRD_001136 H65 H65 H 0 1 N N N 2.492   7.016  66.245 7.612   0.468   3.765  DDA 5 H62    polymer 1 1 148 ? ? ? 
PRD_001136 H66 H66 H 0 1 N N N 3.417   8.393  66.935 7.973   -1.218  4.205  DDA 5 H63    polymer 1 1 149 ? ? ? 
PRD_001136 H67 H67 H 0 1 N N N 3.751   6.311  64.839 8.152   -3.057  3.543  DDA 5 HO4    polymer 1 1 150 ? ? ? 
PRD_001136 H68 H68 H 0 1 N N N 4.849   9.230  60.636 6.206   -4.229  -1.525 ERI 6 H1     polymer 1 1 151 ? ? ? 
PRD_001136 H69 H69 H 0 1 N N N 6.944   9.171  59.507 8.172   -5.605  -2.094 ERI 6 H21    polymer 1 1 152 ? ? ? 
PRD_001136 H70 H70 H 0 1 N N N 7.228   9.969  61.091 8.000   -6.508  -0.568 ERI 6 H22    polymer 1 1 153 ? ? ? 
PRD_001136 H71 H71 H 0 1 N N N 9.886   7.817  60.264 6.401   -5.913  -3.781 ERI 6 HO3    polymer 1 1 154 ? ? ? 
PRD_001136 H72 H72 H 0 1 N N N 9.272   7.178  62.551 7.694   -8.660  -1.755 ERI 6 H31    polymer 1 1 155 ? ? ? 
PRD_001136 H73 H73 H 0 1 N N N 8.955   8.942  62.677 6.480   -8.807  -3.049 ERI 6 H32    polymer 1 1 156 ? ? ? 
PRD_001136 H74 H74 H 0 1 N N N 7.662   7.765  63.089 7.937   -7.817  -3.304 ERI 6 H33    polymer 1 1 157 ? ? ? 
PRD_001136 H75 H75 H 0 1 N N N 7.519   6.696  59.346 4.674   -7.989  -1.467 ERI 6 H4     polymer 1 1 158 ? ? ? 
PRD_001136 H76 H76 H 0 1 N N N 10.538  3.359  59.536 5.808   -9.394  2.741  ERI 6 H41    polymer 1 1 159 ? ? ? 
PRD_001136 H77 H77 H 0 1 N N N 10.907  4.458  60.908 5.525   -10.876 1.796  ERI 6 H42    polymer 1 1 160 ? ? ? 
PRD_001136 H78 H78 H 0 1 N N N 9.664   3.175  61.095 7.051   -9.979  1.609  ERI 6 H43    polymer 1 1 161 ? ? ? 
PRD_001136 H79 H79 H 0 1 N N N 6.358   6.152  62.028 4.041   -6.434  0.384  ERI 6 H5     polymer 1 1 162 ? ? ? 
PRD_001136 H80 H80 H 0 1 N N N 4.743   4.741  60.858 3.350   -6.049  -2.022 ERI 6 H61    polymer 1 1 163 ? ? ? 
PRD_001136 H81 H81 H 0 1 N N N 5.616   4.998  59.309 3.412   -4.566  -1.039 ERI 6 H62    polymer 1 1 164 ? ? ? 
PRD_001136 H82 H82 H 0 1 N N N 6.415   4.117  60.655 4.728   -4.934  -2.180 ERI 6 H63    polymer 1 1 165 ? ? ? 
# 
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 
PRD_001136 C1  C2  SING N N 1   
PRD_001136 C1  O3  SING N N 2   
PRD_001136 C1  H1  SING N N 3   
PRD_001136 C2  C3  SING N N 4   
PRD_001136 C2  H2  SING N N 5   
PRD_001136 C2  H3  SING N N 6   
PRD_001136 C3  O1  SING N N 7   
PRD_001136 C3  C4  SING N N 8   
PRD_001136 C3  H4  SING N N 9   
PRD_001136 O1  H5  SING N N 10  
PRD_001136 C4  O2  SING N N 11  
PRD_001136 C4  C6  SING N N 12  
PRD_001136 C4  H6  SING N N 13  
PRD_001136 O2  C5  SING N N 14  
PRD_001136 C5  H7  SING N N 15  
PRD_001136 C5  H8  SING N N 16  
PRD_001136 C5  H9  SING N N 17  
PRD_001136 C6  O3  SING N N 18  
PRD_001136 C6  C7  SING N N 19  
PRD_001136 C6  H10 SING N N 20  
PRD_001136 C7  H11 SING N N 21  
PRD_001136 C7  H12 SING N N 22  
PRD_001136 C7  H13 SING N N 23  
PRD_001136 O4  C8  SING N N 24  
PRD_001136 C8  C9  SING N N 25  
PRD_001136 C8  H14 SING N N 26  
PRD_001136 C9  C10 SING N N 27  
PRD_001136 C9  H15 SING N N 28  
PRD_001136 C9  H16 SING N N 29  
PRD_001136 C10 O5  SING N N 30  
PRD_001136 C10 C11 SING N N 31  
PRD_001136 C10 H17 SING N N 32  
PRD_001136 C11 O6  SING N N 33  
PRD_001136 C11 C14 SING N N 34  
PRD_001136 C11 H18 SING N N 35  
PRD_001136 O6  C13 SING N N 36  
PRD_001136 C12 C13 SING N N 37  
PRD_001136 C12 H19 SING N N 38  
PRD_001136 C12 H20 SING N N 39  
PRD_001136 C12 H21 SING N N 40  
PRD_001136 C13 O7  DOUB N N 41  
PRD_001136 C14 O4  SING N N 42  
PRD_001136 C14 C15 SING N N 43  
PRD_001136 C14 H22 SING N N 44  
PRD_001136 C15 H23 SING N N 45  
PRD_001136 C15 H24 SING N N 46  
PRD_001136 C15 H25 SING N N 47  
PRD_001136 O8  C16 DOUB N N 48  
PRD_001136 C34 C16 SING N N 49  
PRD_001136 C16 C17 SING N N 50  
PRD_001136 C17 O16 SING N N 51  
PRD_001136 C17 C18 SING N N 52  
PRD_001136 C17 H26 SING N N 53  
PRD_001136 C18 C19 SING N N 54  
PRD_001136 C18 C25 SING N N 55  
PRD_001136 C18 H27 SING N N 56  
PRD_001136 C30 C19 SING N N 57  
PRD_001136 C19 H28 SING N N 58  
PRD_001136 C19 H29 SING N N 59  
PRD_001136 C21 C20 DOUB Y N 60  
PRD_001136 C20 C32 SING Y N 61  
PRD_001136 C20 H30 SING N N 62  
PRD_001136 C22 C21 SING Y N 63  
PRD_001136 O15 C21 SING N N 64  
PRD_001136 C35 C22 SING N N 65  
PRD_001136 C22 C23 DOUB Y N 66  
PRD_001136 O9  C23 SING N N 67  
PRD_001136 C23 C33 SING Y N 68  
PRD_001136 O9  H31 SING N N 69  
PRD_001136 O10 C24 SING N N 70  
PRD_001136 C33 C24 DOUB Y N 71  
PRD_001136 C24 C34 SING Y N 72  
PRD_001136 O10 H32 SING N N 73  
PRD_001136 C27 C25 SING N N 74  
PRD_001136 C25 O11 SING N N 75  
PRD_001136 C25 H33 SING N N 76  
PRD_001136 O11 C36 SING N N 77  
PRD_001136 C32 C26 DOUB Y N 78  
PRD_001136 C26 C30 SING Y N 79  
PRD_001136 C26 H34 SING N N 80  
PRD_001136 O12 C27 DOUB N N 81  
PRD_001136 C27 C28 SING N N 82  
PRD_001136 O13 C28 SING N N 83  
PRD_001136 C28 C29 SING N N 84  
PRD_001136 C28 H35 SING N N 85  
PRD_001136 O13 H36 SING N N 86  
PRD_001136 O14 C29 SING N N 87  
PRD_001136 C29 C31 SING N N 88  
PRD_001136 C29 H37 SING N N 89  
PRD_001136 O14 H38 SING N N 90  
PRD_001136 C34 C30 DOUB Y N 91  
PRD_001136 C31 H39 SING N N 92  
PRD_001136 C31 H40 SING N N 93  
PRD_001136 C31 H41 SING N N 94  
PRD_001136 C33 C32 SING Y N 95  
PRD_001136 C35 H42 SING N N 96  
PRD_001136 C35 H43 SING N N 97  
PRD_001136 C35 H44 SING N N 98  
PRD_001136 C36 H45 SING N N 99  
PRD_001136 C36 H46 SING N N 100 
PRD_001136 C36 H47 SING N N 101 
PRD_001136 C37 C38 SING N N 102 
PRD_001136 C37 O17 SING N N 103 
PRD_001136 C37 H48 SING N N 104 
PRD_001136 C38 C39 SING N N 105 
PRD_001136 C38 H49 SING N N 106 
PRD_001136 C38 H50 SING N N 107 
PRD_001136 C39 C40 SING N N 108 
PRD_001136 C39 O18 SING N N 109 
PRD_001136 C39 H51 SING N N 110 
PRD_001136 C40 C41 SING N N 111 
PRD_001136 C40 O19 SING N N 112 
PRD_001136 C40 H52 SING N N 113 
PRD_001136 C41 C42 SING N N 114 
PRD_001136 C41 O17 SING N N 115 
PRD_001136 C41 H53 SING N N 116 
PRD_001136 C42 H54 SING N N 117 
PRD_001136 C42 H55 SING N N 118 
PRD_001136 C42 H56 SING N N 119 
PRD_001136 O19 H57 SING N N 120 
PRD_001136 C43 C44 SING N N 121 
PRD_001136 C43 O20 SING N N 122 
PRD_001136 C43 H58 SING N N 123 
PRD_001136 C44 C45 SING N N 124 
PRD_001136 C44 H59 SING N N 125 
PRD_001136 C44 H60 SING N N 126 
PRD_001136 C45 C46 SING N N 127 
PRD_001136 C45 O21 SING N N 128 
PRD_001136 C45 H61 SING N N 129 
PRD_001136 C46 C47 SING N N 130 
PRD_001136 C46 O22 SING N N 131 
PRD_001136 C46 H62 SING N N 132 
PRD_001136 C47 C48 SING N N 133 
PRD_001136 C47 O20 SING N N 134 
PRD_001136 C47 H63 SING N N 135 
PRD_001136 C48 H64 SING N N 136 
PRD_001136 C48 H65 SING N N 137 
PRD_001136 C48 H66 SING N N 138 
PRD_001136 O22 H67 SING N N 139 
PRD_001136 C49 C50 SING N N 140 
PRD_001136 C49 O26 SING N N 141 
PRD_001136 C49 H68 SING N N 142 
PRD_001136 C50 C51 SING N N 143 
PRD_001136 C50 H69 SING N N 144 
PRD_001136 C50 H70 SING N N 145 
PRD_001136 C51 O23 SING N N 146 
PRD_001136 C51 C52 SING N N 147 
PRD_001136 C51 C53 SING N N 148 
PRD_001136 O23 H71 SING N N 149 
PRD_001136 C52 H72 SING N N 150 
PRD_001136 C52 H73 SING N N 151 
PRD_001136 C52 H74 SING N N 152 
PRD_001136 C53 O24 SING N N 153 
PRD_001136 C53 C56 SING N N 154 
PRD_001136 C53 H75 SING N N 155 
PRD_001136 O24 C55 SING N N 156 
PRD_001136 C54 C55 SING N N 157 
PRD_001136 C54 H76 SING N N 158 
PRD_001136 C54 H77 SING N N 159 
PRD_001136 C54 H78 SING N N 160 
PRD_001136 C55 O25 DOUB N N 161 
PRD_001136 C56 O26 SING N N 162 
PRD_001136 C56 C57 SING N N 163 
PRD_001136 C56 H79 SING N N 164 
PRD_001136 C57 H80 SING N N 165 
PRD_001136 C57 H81 SING N N 166 
PRD_001136 C57 H82 SING N N 167 
PRD_001136 C1  O5  SING N N 168 
PRD_001136 C8  O15 SING N N 169 
PRD_001136 O16 C37 SING N N 170 
PRD_001136 O18 C43 SING N N 171 
PRD_001136 O21 C49 SING N N 172 
# 
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 
PRD_001136 SMILES           ACDLabs              12.01 "O=C(OC1C(O)(C)CC(OC1C)OC2CC(OC(C)C2O)OC3CC(OC(C)C3O)OC8C(=O)c7c(cc6cc(OC5OC(C(OC(=O)C)C(OC4OC(C(OC)C(O)C4)C)C5)C)c(c(O)c6c7O)C)CC8C(OC)C(=O)C(O)C(O)C)C"                                                                                                                                                                                                                                                                                                                    
PRD_001136 InChI            InChI                1.03  "InChI=1S/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3/t22?,23?,24?,25?,26?,27?,32?,33?,35?,36?,37?,38?,39?,40?,41?,42?,46?,47?,48?,52?,53?,54?,55?,56?,57-/m0/s1" 
PRD_001136 InChIKey         InChI                1.03  ZYVSOIYQKUDENJ-YFPVUNPNSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                  
PRD_001136 SMILES_CANONICAL CACTVS               3.385 "CO[C@@H]1[C@H](O)C[C@H](O[C@@H]1C)O[C@@H]2C[C@@H](O[C@H](C)[C@@H]2OC(C)=O)Oc3cc4cc5C[C@@H]([C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)[C@H](O[C@H]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@@H](OC(C)=O)[C@H](C)O8)[C@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)c5c(O)c4c(O)c3C"                                                                                                                                                                                                  
PRD_001136 SMILES           CACTVS               3.385 "CO[CH]1[CH](O)C[CH](O[CH]1C)O[CH]2C[CH](O[CH](C)[CH]2OC(C)=O)Oc3cc4cc5C[CH]([CH](OC)C(=O)[CH](O)[CH](C)O)[CH](O[CH]6C[CH](O[CH]7C[CH](O[CH]8C[C](C)(O)[CH](OC(C)=O)[CH](C)O8)[CH](O)[CH](C)O7)[CH](O)[CH](C)O6)C(=O)c5c(O)c4c(O)c3C"                                                                                                                                                                                                                                        
PRD_001136 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(cc2cc3c(c(c2c1O)O)C(=O)[C@H]([C@@H](C3)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@H]4C[C@H]([C@@H]([C@H](O4)C)O)O[C@H]5C[C@H]([C@@H]([C@H](O5)C)O)O[C@H]6C[C@]([C@H]([C@@H](O6)C)OC(=O)C)(C)O)OC7C[C@H]([C@H]([C@H](O7)C)OC(=O)C)O[C@H]8C[C@H]([C@H]([C@H](O8)C)OC)O"                                                                                                                                                                                                       
PRD_001136 SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1c(cc2cc3c(c(c2c1O)O)C(=O)C(C(C3)C(C(=O)C(C(C)O)O)OC)OC4CC(C(C(O4)C)O)OC5CC(C(C(O5)C)O)OC6CC(C(C(O6)C)OC(=O)C)(C)O)OC7CC(C(C(O7)C)OC(=O)C)OC8CC(C(C(O8)C)OC)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 
PRD_001136 "SYSTEMATIC NAME" ACDLabs              12.01 "(1S)-1-C-[(2S,3R)-7-{[4-O-acetyl-2,6-dideoxy-3-O-(2,6-dideoxy-4-O-methyl-beta-D-lyxo-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-3-{[4-O-acetyl-2,6-dideoxy-3-C-methyl-beta-D-xylo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-lyxo-hexopyranosyl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-5-deoxy-1-O-methyl-D-ribulose"                                           
PRD_001136 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3S,4R)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5R,6R)-4-[(2S,4S,5S,6S)-5-acetyloxy-4,6-dimethyl-4-oxidanyl-oxan-2-yl]oxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-7-[(1S,3S,4R)-1-methoxy-3,4-bis(oxidanyl)-2-oxidanylidene-pentyl]-3-methyl-4,10-bis(oxidanyl)-5-oxidanylidene-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-[(2S,4R,5R,6R)-5-methoxy-6-methyl-4-oxidanyl-oxan-2-yl]oxy-2-methyl-oxan-3-yl] ethanoate" 
# 
