data_PRDCC_002591
# 
_chem_comp.id                                    PRD_002591 
_chem_comp.name                                  "B Lewis b" 
_chem_comp.formula                               "C32 H55 N O24" 
_chem_comp.formula_weight                        837.771 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.type                                  saccharide 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.pdbx_ordinal 
PRD_002591 C1  C1  C 0 1 N N S 47.857 31.018 14.440 3.201  -3.258 -1.593 NDG 1 C1  polymer 1 1 N N N 1   
PRD_002591 C2  C2  C 0 1 N N R 46.861 30.012 13.849 1.997  -2.573 -0.943 NDG 1 C2  polymer 1 1 N N N 2   
PRD_002591 C3  C3  C 0 1 N N R 47.362 28.574 13.905 2.258  -1.066 -0.862 NDG 1 C3  polymer 1 1 N N N 3   
PRD_002591 C4  C4  C 0 1 N N S 48.738 28.548 13.240 3.555  -0.825 -0.083 NDG 1 C4  polymer 1 1 N N N 4   
PRD_002591 C5  C5  C 0 1 N N R 49.675 29.528 13.948 4.699  -1.577 -0.767 NDG 1 C5  polymer 1 1 N N N 5   
PRD_002591 C6  C6  C 0 1 N N N 51.081 29.591 13.373 5.986  -1.390 0.039  NDG 1 C6  polymer 1 1 N N N 6   
PRD_002591 C7  C7  C 0 1 N N N 44.668 30.985 13.926 0.088  -3.951 -1.571 NDG 1 C7  polymer 1 1 N N N 7   
PRD_002591 C8  C8  C 0 1 N N N 43.447 31.186 14.768 -1.145 -4.205 -2.401 NDG 1 C8  polymer 1 1 N N N 8   
PRD_002591 O1  O1  O 0 1 N N N 49.139 30.865 13.858 4.378  -2.968 -0.837 NDG 1 O5  polymer 1 1 N N N 9   
PRD_002591 O2  O2  O 0 1 N N N 46.439 27.655 13.246 1.171  -0.427 -0.190 NDG 1 O3  polymer 1 1 N N N 10  
PRD_002591 O3  O3  O 0 1 N N N 49.308 27.227 13.327 3.847  0.574  -0.064 NDG 1 O4  polymer 1 1 N N N 11  
PRD_002591 O4  O4  O 0 1 N N N 51.115 29.682 11.955 7.075  -2.005 -0.653 NDG 1 O6  polymer 1 1 N N N 12  
PRD_002591 O5  O5  O 0 1 N N N 44.848 31.562 12.839 0.440  -4.764 -0.743 NDG 1 O7  polymer 1 1 N N N 13  
PRD_002591 N1  N1  N 0 1 N N N 45.564 30.161 14.458 0.799  -2.820 -1.749 NDG 1 N2  polymer 1 1 N N N 14  
PRD_002591 O6  O6  O 0 1 N Y N 47.991 30.868 15.821 3.361  -2.773 -2.928 NDG 1 O1  polymer 1 1 N N N 15  
PRD_002591 C9  C9  C 0 1 N N R 45.742 26.701 14.011 0.251  0.228  -1.065 GAL 2 C1  polymer 1 1 N N N 16  
PRD_002591 C10 C10 C 0 1 N N R 44.711 26.044 13.098 -1.007 0.620  -0.284 GAL 2 C2  polymer 1 1 N N N 17  
PRD_002591 C11 C11 C 0 1 N N S 44.044 24.707 13.551 -1.961 1.375  -1.214 GAL 2 C3  polymer 1 1 N N N 18  
PRD_002591 C12 C12 C 0 1 N N R 45.080 23.820 14.227 -1.235 2.592  -1.794 GAL 2 C4  polymer 1 1 N N N 19  
PRD_002591 C13 C13 C 0 1 N N R 45.930 24.638 15.201 0.031  2.125  -2.516 GAL 2 C5  polymer 1 1 N N N 20  
PRD_002591 C14 C14 C 0 1 N N N 47.003 23.847 15.896 0.794  3.341  -3.047 GAL 2 C6  polymer 1 1 N N N 21  
PRD_002591 O7  O7  O 0 1 N N N 43.677 27.020 12.838 -1.650 -0.558 0.206  GAL 2 O2  polymer 1 1 N N N 22  
PRD_002591 O8  O8  O 0 1 N N N 43.466 24.012 12.367 -3.105 1.808  -0.475 GAL 2 O3  polymer 1 1 N N N 23  
PRD_002591 O9  O9  O 0 1 N N N 45.925 23.226 13.228 -0.879 3.485  -0.736 GAL 2 O4  polymer 1 1 N N N 24  
PRD_002591 O10 O10 O 0 1 N N N 46.634 25.714 14.502 0.860  1.404  -1.603 GAL 2 O5  polymer 1 1 N N N 25  
PRD_002591 O11 O11 O 0 1 N N N 47.687 24.658 16.860 1.912  2.901  -3.820 GAL 2 O6  polymer 1 1 N N N 26  
PRD_002591 C15 C15 C 0 1 N N R 43.137 26.958 11.550 -1.790 -0.595 1.628  FUC 3 C1  polymer 1 1 N N N 27  
PRD_002591 C16 C16 C 0 1 N N S 41.854 27.766 11.543 -2.629 -1.812 2.027  FUC 3 C2  polymer 1 1 N N N 28  
PRD_002591 C17 C17 C 0 1 N N R 42.124 29.228 11.688 -1.899 -3.089 1.598  FUC 3 C3  polymer 1 1 N N N 29  
PRD_002591 C18 C18 C 0 1 N N S 43.078 29.672 10.550 -0.507 -3.107 2.238  FUC 3 C4  polymer 1 1 N N N 30  
PRD_002591 C19 C19 C 0 1 N N S 44.355 28.860 10.654 0.250  -1.840 1.831  FUC 3 C5  polymer 1 1 N N N 31  
PRD_002591 C20 C20 C 0 1 N N N 45.324 29.127 9.531  1.619  -1.822 2.515  FUC 3 C6  polymer 1 1 N N N 32  
PRD_002591 O12 O12 O 0 1 N N N 41.021 27.355 12.624 -3.901 -1.749 1.378  FUC 3 O2  polymer 1 1 N N N 33  
PRD_002591 O13 O13 O 0 1 N N N 40.942 29.994 11.678 -2.639 -4.231 2.032  FUC 3 O3  polymer 1 1 N N N 34  
PRD_002591 O14 O14 O 0 1 N N N 42.479 29.470 9.261  -0.636 -3.150 3.661  FUC 3 O4  polymer 1 1 N N N 35  
PRD_002591 O15 O15 O 0 1 N N N 44.033 27.463 10.571 -0.498 -0.690 2.232  FUC 3 O5  polymer 1 1 N N N 36  
PRD_002591 C21 C21 C 0 1 N N S 42.576 22.934 12.551 -4.301 1.894  -1.253 GLA 4 C1  polymer 1 1 N N N 37  
PRD_002591 C22 C22 C 0 1 N N R 42.963 21.815 11.573 -5.390 2.596  -0.438 GLA 4 C2  polymer 1 1 N N N 38  
PRD_002591 C23 C23 C 0 1 N N S 42.764 22.273 10.132 -5.705 1.761  0.806  GLA 4 C3  polymer 1 1 N N N 39  
PRD_002591 C24 C24 C 0 1 N N R 41.309 22.678 9.943  -6.121 0.352  0.371  GLA 4 C4  polymer 1 1 N N N 40  
PRD_002591 C25 C25 C 0 1 N N R 41.009 23.815 10.891 -5.004 -0.263 -0.475 GLA 4 C5  polymer 1 1 N N N 41  
PRD_002591 C26 C26 C 0 1 N N N 39.579 24.239 10.862 -5.437 -1.646 -0.965 GLA 4 C6  polymer 1 1 N N N 42  
PRD_002591 O16 O16 O 0 1 N N N 44.313 21.472 11.851 -4.931 3.890  -0.041 GLA 4 O2  polymer 1 1 N N N 43  
PRD_002591 O17 O17 O 0 1 N N N 43.085 21.274 9.177  -6.772 2.371  1.535  GLA 4 O3  polymer 1 1 N N N 44  
PRD_002591 O18 O18 O 0 1 N N N 40.414 21.560 10.130 -7.320 0.427  -0.403 GLA 4 O4  polymer 1 1 N N N 45  
PRD_002591 O19 O19 O 0 1 N N N 41.273 23.467 12.311 -4.740 0.579  -1.599 GLA 4 O5  polymer 1 1 N N N 46  
PRD_002591 O20 O20 O 0 1 N N N 39.418 25.487 11.477 -4.352 -2.269 -1.655 GLA 4 O6  polymer 1 1 N N N 47  
PRD_002591 C27 C27 C 0 1 N N R 50.081 26.740 12.248 4.427  1.030  1.160  FUC 5 C1  polymer 1 1 N N N 48  
PRD_002591 C28 C28 C 0 1 N N S 50.692 25.421 12.719 5.036  2.419  0.950  FUC 5 C2  polymer 1 1 N N N 49  
PRD_002591 C29 C29 C 0 1 N N R 49.645 24.322 12.875 3.926  3.402  0.568  FUC 5 C3  polymer 1 1 N N N 50  
PRD_002591 C30 C30 C 0 1 N N S 48.846 24.208 11.596 2.855  3.396  1.663  FUC 5 C4  polymer 1 1 N N N 51  
PRD_002591 C31 C31 C 0 1 N N S 48.196 25.561 11.291 2.330  1.969  1.845  FUC 5 C5  polymer 1 1 N N N 52  
PRD_002591 C32 C32 C 0 1 N N N 47.360 25.606 10.039 1.303  1.944  2.979  FUC 5 C6  polymer 1 1 N N N 53  
PRD_002591 O21 O21 O 0 1 N N N 51.403 25.610 13.943 6.005  2.362  -0.098 FUC 5 O2  polymer 1 1 N N N 54  
PRD_002591 O22 O22 O 0 1 N N N 50.318 23.084 13.137 4.473  4.716  0.442  FUC 5 O3  polymer 1 1 N N N 55  
PRD_002591 O23 O23 O 0 1 N N N 49.741 23.799 10.558 3.424  3.856  2.891  FUC 5 O4  polymer 1 1 N N N 56  
PRD_002591 O24 O24 O 0 1 N N N 49.209 26.583 11.124 3.418  1.101  2.169  FUC 5 O5  polymer 1 1 N N N 57  
PRD_002591 H1  H1  H 0 1 N N N 47.480 32.027 14.218 3.039  -4.335 -1.615 NDG 1 H1  polymer 1 1 N N N 58  
PRD_002591 H2  H2  H 0 1 N N N 46.758 30.266 12.784 1.849  -2.971 0.061  NDG 1 H2  polymer 1 1 N N N 59  
PRD_002591 H3  H3  H 0 1 N N N 47.478 28.283 14.960 2.356  -0.658 -1.868 NDG 1 H3  polymer 1 1 N N N 60  
PRD_002591 H4  H4  H 0 1 N N N 48.633 28.849 12.187 3.439  -1.188 0.938  NDG 1 H4  polymer 1 1 N N N 61  
PRD_002591 H5  H5  H 0 1 N N N 49.746 29.234 15.006 4.841  -1.185 -1.774 NDG 1 H5  polymer 1 1 N N N 62  
PRD_002591 H6  H6  H 0 1 N N N 51.587 30.474 13.790 6.188  -0.326 0.160  NDG 1 H61 polymer 1 1 N N N 63  
PRD_002591 H7  H7  H 0 1 N N N 51.621 28.682 13.676 5.871  -1.852 1.020  NDG 1 H62 polymer 1 1 N N N 64  
PRD_002591 H8  H8  H 0 1 N N N 42.773 31.901 14.273 -1.583 -5.161 -2.117 NDG 1 H81 polymer 1 1 N N N 65  
PRD_002591 H9  H9  H 0 1 N N N 42.929 30.224 14.898 -1.869 -3.408 -2.229 NDG 1 H82 polymer 1 1 N N N 66  
PRD_002591 H10 H10 H 0 1 N N N 43.741 31.580 15.752 -0.874 -4.227 -3.456 NDG 1 H83 polymer 1 1 N N N 67  
PRD_002591 H11 H11 H 0 1 N Y N 52.018 29.718 11.661 7.925  -1.925 -0.198 NDG 1 HO6 polymer 1 1 N N N 68  
PRD_002591 H12 H12 H 0 1 N N N 45.338 29.643 15.283 0.517  -2.169 -2.411 NDG 1 HN2 polymer 1 1 N N N 69  
PRD_002591 H13 H13 H 0 1 N Y N 48.614 31.506 16.150 4.108  -3.165 -3.402 NDG 1 HO1 polymer 1 1 N N N 70  
PRD_002591 H14 H14 H 0 1 N N N 45.216 27.188 14.845 -0.021 -0.445 -1.878 GAL 2 H1  polymer 1 1 N N N 71  
PRD_002591 H15 H15 H 0 1 N N N 45.219 25.831 12.146 -0.731 1.260  0.553  GAL 2 H2  polymer 1 1 N N N 72  
PRD_002591 H16 H16 H 0 1 N N N 43.244 24.939 14.269 -2.276 0.718  -2.025 GAL 2 H3  polymer 1 1 N N N 73  
PRD_002591 H17 H17 H 0 1 N N N 44.558 23.033 14.791 -1.889 3.105  -2.499 GAL 2 H4  polymer 1 1 N N N 74  
PRD_002591 H18 H18 H 0 1 N N N 45.264 25.074 15.961 -0.243 1.477  -3.348 GAL 2 H5  polymer 1 1 N N N 75  
PRD_002591 H19 H19 H 0 1 N N N 46.544 22.988 16.407 0.133  3.940  -3.673 GAL 2 H61 polymer 1 1 N N N 76  
PRD_002591 H20 H20 H 0 1 N N N 47.726 23.486 15.150 1.146  3.943  -2.209 GAL 2 H62 polymer 1 1 N N N 77  
PRD_002591 H21 H21 H 0 1 N Y N 46.572 22.672 13.649 -0.415 4.280  -1.031 GAL 2 HO4 polymer 1 1 N N N 78  
PRD_002591 H22 H22 H 0 1 N Y N 48.360 24.142 17.288 2.443  3.621  -4.189 GAL 2 HO6 polymer 1 1 N N N 79  
PRD_002591 H23 H23 H 0 1 N N N 42.883 25.916 11.307 -2.284 0.315  1.968  FUC 3 H1  polymer 1 1 N N N 80  
PRD_002591 H24 H24 H 0 1 N N N 41.337 27.593 10.588 -2.770 -1.819 3.108  FUC 3 H2  polymer 1 1 N N N 81  
PRD_002591 H25 H25 H 0 1 N N N 42.651 29.386 12.641 -1.801 -3.106 0.513  FUC 3 H3  polymer 1 1 N N N 82  
PRD_002591 H26 H26 H 0 1 N N N 43.319 30.736 10.691 0.040  -3.985 1.895  FUC 3 H4  polymer 1 1 N N N 83  
PRD_002591 H27 H27 H 0 1 N N N 44.844 29.081 11.614 0.384  -1.828 0.749  FUC 3 H5  polymer 1 1 N N N 84  
PRD_002591 H28 H28 H 0 1 N N N 46.223 28.509 9.667  2.195  -2.691 2.197  FUC 3 H61 polymer 1 1 N N N 85  
PRD_002591 H29 H29 H 0 1 N N N 44.850 28.877 8.570  2.151  -0.912 2.238  FUC 3 H62 polymer 1 1 N N N 86  
PRD_002591 H30 H30 H 0 1 N N N 45.606 30.190 9.535  1.485  -1.850 3.596  FUC 3 H63 polymer 1 1 N N N 87  
PRD_002591 H31 H31 H 0 1 N Y N 40.218 27.863 12.617 -4.417 -0.962 1.600  FUC 3 HO2 polymer 1 1 N N N 88  
PRD_002591 H32 H32 H 0 1 N Y N 41.159 30.914 11.772 -3.534 -4.280 1.670  FUC 3 HO3 polymer 1 1 N N N 89  
PRD_002591 H33 H33 H 0 1 N Y N 43.083 29.750 8.583  0.208  -3.163 4.132  FUC 3 HO4 polymer 1 1 N N N 90  
PRD_002591 H34 H34 H 0 1 N N N 42.646 22.547 13.578 -4.103 2.463  -2.162 GLA 4 H1  polymer 1 1 N N N 91  
PRD_002591 H35 H35 H 0 1 N N N 42.310 20.950 11.759 -6.290 2.698  -1.045 GLA 4 H2  polymer 1 1 N N N 92  
PRD_002591 H36 H36 H 0 1 N N N 43.393 23.160 9.964  -4.819 1.700  1.438  GLA 4 H3  polymer 1 1 N N N 93  
PRD_002591 H37 H37 H 0 1 N N N 41.196 23.055 8.916  -6.294 -0.266 1.252  GLA 4 H4  polymer 1 1 N N N 94  
PRD_002591 H38 H38 H 0 1 N N N 41.637 24.674 10.614 -4.101 -0.357 0.128  GLA 4 H5  polymer 1 1 N N N 95  
PRD_002591 H39 H39 H 0 1 N N N 39.244 24.306 9.816  -5.724 -2.260 -0.111 GLA 4 H61 polymer 1 1 N N N 96  
PRD_002591 H40 H40 H 0 1 N N N 38.971 23.493 11.395 -6.286 -1.543 -1.640 GLA 4 H62 polymer 1 1 N N N 97  
PRD_002591 H41 H41 H 0 1 N Y N 44.592 20.779 11.264 -4.708 4.472  -0.781 GLA 4 HO2 polymer 1 1 N N N 98  
PRD_002591 H42 H42 H 0 1 N Y N 42.942 21.615 8.302  -6.579 3.269  1.836  GLA 4 HO3 polymer 1 1 N N N 99  
PRD_002591 H43 H43 H 0 1 N Y N 39.517 21.847 10.005 -8.071 0.813  0.069  GLA 4 HO4 polymer 1 1 N N N 100 
PRD_002591 H44 H44 H 0 1 N Y N 38.502 25.739 11.448 -4.556 -3.151 -1.994 GLA 4 HO6 polymer 1 1 N N N 101 
PRD_002591 H45 H45 H 0 1 N N N 50.892 27.443 12.006 5.206  0.335  1.474  FUC 5 H1  polymer 1 1 N N N 102 
PRD_002591 H46 H46 H 0 1 N N N 51.402 25.092 11.946 5.515  2.750  1.872  FUC 5 H2  polymer 1 1 N N N 103 
PRD_002591 H47 H47 H 0 1 N N N 48.971 24.578 13.706 3.480  3.099  -0.379 FUC 5 H3  polymer 1 1 N N N 104 
PRD_002591 H48 H48 H 0 1 N N N 48.054 23.457 11.733 2.034  4.052  1.373  FUC 5 H4  polymer 1 1 N N N 105 
PRD_002591 H49 H49 H 0 1 N N N 47.554 25.828 12.144 1.860  1.634  0.921  FUC 5 H5  polymer 1 1 N N N 106 
PRD_002591 H50 H50 H 0 1 N N N 46.942 26.615 9.913  0.474  2.608  2.733  FUC 5 H61 polymer 1 1 N N N 107 
PRD_002591 H51 H51 H 0 1 N N N 47.987 25.358 9.170  0.929  0.929  3.109  FUC 5 H62 polymer 1 1 N N N 108 
PRD_002591 H52 H52 H 0 1 N N N 46.540 24.877 10.119 1.773  2.279  3.903  FUC 5 H63 polymer 1 1 N N N 109 
PRD_002591 H53 H53 H 0 1 N Y N 51.777 24.783 14.223 6.737  1.753  0.075  FUC 5 HO2 polymer 1 1 N N N 110 
PRD_002591 H54 H54 H 0 1 N Y N 49.677 22.390 13.237 5.164  4.791  -0.230 FUC 5 HO3 polymer 1 1 N N N 111 
PRD_002591 H55 H55 H 0 1 N Y N 49.263 23.719 9.741  2.801  3.878  3.629  FUC 5 HO4 polymer 1 1 N N N 112 
# 
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_002591 C1  C2  SING N N 1   
PRD_002591 C1  O1  SING N N 2   
PRD_002591 C1  O6  SING N N 3   
PRD_002591 C1  H1  SING N N 4   
PRD_002591 C2  C3  SING N N 5   
PRD_002591 C2  N1  SING N N 6   
PRD_002591 C2  H2  SING N N 7   
PRD_002591 C3  C4  SING N N 8   
PRD_002591 C3  O2  SING N N 9   
PRD_002591 C3  H3  SING N N 10  
PRD_002591 C4  C5  SING N N 11  
PRD_002591 C4  O3  SING N N 12  
PRD_002591 C4  H4  SING N N 13  
PRD_002591 C5  C6  SING N N 14  
PRD_002591 C5  O1  SING N N 15  
PRD_002591 C5  H5  SING N N 16  
PRD_002591 C6  O4  SING N N 17  
PRD_002591 C6  H6  SING N N 18  
PRD_002591 C6  H7  SING N N 19  
PRD_002591 C7  C8  SING N N 20  
PRD_002591 C7  O5  DOUB N N 21  
PRD_002591 C7  N1  SING N N 22  
PRD_002591 C8  H8  SING N N 23  
PRD_002591 C8  H9  SING N N 24  
PRD_002591 C8  H10 SING N N 25  
PRD_002591 O4  H11 SING N N 26  
PRD_002591 N1  H12 SING N N 27  
PRD_002591 O6  H13 SING N N 28  
PRD_002591 C9  C10 SING N N 29  
PRD_002591 C9  O10 SING N N 30  
PRD_002591 C9  H14 SING N N 31  
PRD_002591 C10 C11 SING N N 32  
PRD_002591 C10 O7  SING N N 33  
PRD_002591 C10 H15 SING N N 34  
PRD_002591 C11 C12 SING N N 35  
PRD_002591 C11 O8  SING N N 36  
PRD_002591 C11 H16 SING N N 37  
PRD_002591 C12 C13 SING N N 38  
PRD_002591 C12 O9  SING N N 39  
PRD_002591 C12 H17 SING N N 40  
PRD_002591 C13 C14 SING N N 41  
PRD_002591 C13 O10 SING N N 42  
PRD_002591 C13 H18 SING N N 43  
PRD_002591 C14 O11 SING N N 44  
PRD_002591 C14 H19 SING N N 45  
PRD_002591 C14 H20 SING N N 46  
PRD_002591 O9  H21 SING N N 47  
PRD_002591 O11 H22 SING N N 48  
PRD_002591 C15 C16 SING N N 49  
PRD_002591 C15 O15 SING N N 50  
PRD_002591 C15 H23 SING N N 51  
PRD_002591 C16 C17 SING N N 52  
PRD_002591 C16 O12 SING N N 53  
PRD_002591 C16 H24 SING N N 54  
PRD_002591 C17 C18 SING N N 55  
PRD_002591 C17 O13 SING N N 56  
PRD_002591 C17 H25 SING N N 57  
PRD_002591 C18 C19 SING N N 58  
PRD_002591 C18 O14 SING N N 59  
PRD_002591 C18 H26 SING N N 60  
PRD_002591 C19 C20 SING N N 61  
PRD_002591 C19 O15 SING N N 62  
PRD_002591 C19 H27 SING N N 63  
PRD_002591 C20 H28 SING N N 64  
PRD_002591 C20 H29 SING N N 65  
PRD_002591 C20 H30 SING N N 66  
PRD_002591 O12 H31 SING N N 67  
PRD_002591 O13 H32 SING N N 68  
PRD_002591 O14 H33 SING N N 69  
PRD_002591 C21 C22 SING N N 70  
PRD_002591 C21 O19 SING N N 71  
PRD_002591 C21 H34 SING N N 72  
PRD_002591 C22 C23 SING N N 73  
PRD_002591 C22 O16 SING N N 74  
PRD_002591 C22 H35 SING N N 75  
PRD_002591 C23 C24 SING N N 76  
PRD_002591 C23 O17 SING N N 77  
PRD_002591 C23 H36 SING N N 78  
PRD_002591 C24 C25 SING N N 79  
PRD_002591 C24 O18 SING N N 80  
PRD_002591 C24 H37 SING N N 81  
PRD_002591 C25 C26 SING N N 82  
PRD_002591 C25 O19 SING N N 83  
PRD_002591 C25 H38 SING N N 84  
PRD_002591 C26 O20 SING N N 85  
PRD_002591 C26 H39 SING N N 86  
PRD_002591 C26 H40 SING N N 87  
PRD_002591 O16 H41 SING N N 88  
PRD_002591 O17 H42 SING N N 89  
PRD_002591 O18 H43 SING N N 90  
PRD_002591 O20 H44 SING N N 91  
PRD_002591 C27 C28 SING N N 92  
PRD_002591 C27 O24 SING N N 93  
PRD_002591 C27 H45 SING N N 94  
PRD_002591 C28 C29 SING N N 95  
PRD_002591 C28 O21 SING N N 96  
PRD_002591 C28 H46 SING N N 97  
PRD_002591 C29 C30 SING N N 98  
PRD_002591 C29 O22 SING N N 99  
PRD_002591 C29 H47 SING N N 100 
PRD_002591 C30 C31 SING N N 101 
PRD_002591 C30 O23 SING N N 102 
PRD_002591 C30 H48 SING N N 103 
PRD_002591 C31 C32 SING N N 104 
PRD_002591 C31 O24 SING N N 105 
PRD_002591 C31 H49 SING N N 106 
PRD_002591 C32 H50 SING N N 107 
PRD_002591 C32 H51 SING N N 108 
PRD_002591 C32 H52 SING N N 109 
PRD_002591 O21 H53 SING N N 110 
PRD_002591 O22 H54 SING N N 111 
PRD_002591 O23 H55 SING N N 112 
PRD_002591 O2  C9  SING N N 113 
PRD_002591 O3  C27 SING N N 114 
PRD_002591 O7  C15 SING N N 115 
PRD_002591 O8  C21 SING N N 116 
# 
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_002591 SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]1O"       
PRD_002591 SMILES           CACTVS               3.385 "C[CH]1O[CH](O[CH]2[CH](CO)O[CH](O)[CH](NC(C)=O)[CH]2O[CH]3O[CH](CO)[CH](O)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH]3O[CH]5O[CH](C)[CH](O)[CH](O)[CH]5O)[CH](O)[CH](O)[CH]1O"                                            
PRD_002591 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)NC(=O)C)O)CO)O)O)O" 
PRD_002591 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C(C(C(C(O1)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)C)O)O)O)NC(=O)C)O)CO)O)O)O"                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           PRD_002591 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-4-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-5-[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-oxan-3-yl]ethanamide" 
# 
