data_PRDCC_900122
# 
_chem_comp.id                                    PRD_900122 
_chem_comp.name                                  "Sialyl-Lewis X antigen, alpha anomer" 
_chem_comp.type                                  saccharide 
_chem_comp.formula                               "C31 H52 N2 O23" 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.formula_weight                        820.744 
_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_900122 C1  C1  C 0 1 N N S 31.664 5.109  3.322  -4.663 3.393  0.123  NDG 1 C1   polymer 1 1 1   ? ? ? 
PRD_900122 C2  C2  C 0 1 N N R 30.834 4.186  2.432  -5.022 1.931  -0.156 NDG 1 C2   polymer 1 1 2   ? ? ? 
PRD_900122 C3  C3  C 0 1 N N R 29.455 4.764  2.111  -3.925 1.027  0.412  NDG 1 C3   polymer 1 1 3   ? ? ? 
PRD_900122 C4  C4  C 0 1 N N S 28.748 5.202  3.400  -2.580 1.424  -0.206 NDG 1 C4   polymer 1 1 4   ? ? ? 
PRD_900122 C5  C5  C 0 1 N N R 29.694 6.131  4.177  -2.316 2.905  0.076  NDG 1 C5   polymer 1 1 5   ? ? ? 
PRD_900122 C6  C6  C 0 1 N N N 29.060 6.629  5.479  -1.003 3.325  -0.589 NDG 1 C6   polymer 1 1 6   ? ? ? 
PRD_900122 C7  C7  C 0 1 N N N 32.079 2.722  0.942  -7.458 1.880  -0.153 NDG 1 C7   polymer 1 1 7   ? ? ? 
PRD_900122 C8  C8  C 0 1 N N N 32.807 2.611  -0.371 -8.774 1.550  0.504  NDG 1 C8   polymer 1 1 8   ? ? ? 
PRD_900122 O1  O1  O 0 1 N N N 30.901 5.448  4.477  -3.389 3.688  -0.451 NDG 1 O5   polymer 1 1 9   ? ? ? 
PRD_900122 O2  O2  O 0 1 N N N 28.644 3.818  1.444  -4.214 -0.335 0.091  NDG 1 O3   polymer 1 1 10  ? ? ? 
PRD_900122 O3  O3  O 0 1 N N N 27.573 5.899  3.043  -1.538 0.635  0.371  NDG 1 O4   polymer 1 1 11  ? ? ? 
PRD_900122 O4  O4  O 0 1 N N N 28.764 5.535  6.336  -0.705 4.678  -0.241 NDG 1 O6   polymer 1 1 12  ? ? ? 
PRD_900122 O5  O5  O 0 1 N N N 31.999 1.737  1.688  -7.441 2.389  -1.254 NDG 1 O7   polymer 1 1 13  ? ? ? 
PRD_900122 N1  N1  N 0 1 N N N 31.563 3.928  1.203  -6.301 1.610  0.482  NDG 1 N2   polymer 1 1 14  ? ? ? 
PRD_900122 O6  O6  O 0 1 N Y N 32.020 6.282  2.614  -4.611 3.609  1.535  NDG 1 O1   polymer 1 1 15  ? ? ? 
PRD_900122 C9  C9  C 0 1 N N R 26.403 5.533  3.804  -0.642 0.065  -0.586 GAL 2 C1   polymer 1 1 16  ? ? ? 
PRD_900122 C10 C10 C 0 1 N N R 25.484 6.760  3.810  0.494  -0.656 0.144  GAL 2 C2   polymer 1 1 17  ? ? ? 
PRD_900122 C11 C11 C 0 1 N N S 24.147 6.428  4.472  1.416  -1.314 -0.887 GAL 2 C3   polymer 1 1 18  ? ? ? 
PRD_900122 C12 C12 C 0 1 N N R 23.508 5.191  3.839  0.590  -2.264 -1.761 GAL 2 C4   polymer 1 1 19  ? ? ? 
PRD_900122 C13 C13 C 0 1 N N R 24.521 4.040  3.853  -0.549 -1.480 -2.417 GAL 2 C5   polymer 1 1 20  ? ? ? 
PRD_900122 C14 C14 C 0 1 N N N 23.957 2.816  3.147  -1.414 -2.434 -3.244 GAL 2 C6   polymer 1 1 21  ? ? ? 
PRD_900122 O7  O7  O 0 1 N N N 26.072 7.839  4.514  1.238  0.287  0.918  GAL 2 O2   polymer 1 1 22  ? ? ? 
PRD_900122 O8  O8  O 0 1 N N N 23.309 7.553  4.326  2.438  -2.051 -0.213 GAL 2 O3   polymer 1 1 23  ? ? ? 
PRD_900122 O9  O9  O 0 1 N N N 23.110 5.529  2.516  0.047  -3.308 -0.950 GAL 2 O4   polymer 1 1 24  ? ? ? 
PRD_900122 O10 O10 O 0 1 N N N 25.756 4.408  3.224  -1.350 -0.868 -1.404 GAL 2 O5   polymer 1 1 25  ? ? ? 
PRD_900122 O11 O11 O 0 1 N N N 24.873 1.754  3.200  -2.407 -1.687 -3.949 GAL 2 O6   polymer 1 1 26  ? ? ? 
PRD_900122 C15 C15 C 0 1 N N N 21.466 6.887  5.721  4.159  -1.610 -1.822 SIA 3 C1   polymer 1 1 27  ? ? ? 
PRD_900122 C16 C16 C 0 1 N N R 22.500 7.974  5.435  3.749  -1.508 -0.376 SIA 3 C2   polymer 1 1 28  ? ? ? 
PRD_900122 C17 C17 C 0 1 N N N 21.906 9.324  4.980  4.738  -2.293 0.491  SIA 3 C3   polymer 1 1 29  ? ? ? 
PRD_900122 C18 C18 C 0 1 N N S 21.244 10.057 6.161  6.130  -1.667 0.358  SIA 3 C4   polymer 1 1 30  ? ? ? 
PRD_900122 C19 C19 C 0 1 N N R 22.175 10.145 7.378  6.054  -0.190 0.754  SIA 3 C5   polymer 1 1 31  ? ? ? 
PRD_900122 C20 C20 C 0 1 N N R 22.670 8.732  7.712  5.015  0.513  -0.123 SIA 3 C6   polymer 1 1 32  ? ? ? 
PRD_900122 C21 C21 C 0 1 N N R 23.595 8.680  8.919  4.890  1.976  0.306  SIA 3 C7   polymer 1 1 33  ? ? ? 
PRD_900122 C22 C22 C 0 1 N N R 24.207 7.289  9.070  3.764  2.646  -0.485 SIA 3 C8   polymer 1 1 34  ? ? ? 
PRD_900122 C23 C23 C 0 1 N N N 24.868 7.129  10.442 3.654  4.115  -0.071 SIA 3 C9   polymer 1 1 35  ? ? ? 
PRD_900122 C24 C24 C 0 1 N N N 21.633 11.795 9.142  8.299  0.360  1.527  SIA 3 C10  polymer 1 1 36  ? ? ? 
PRD_900122 C25 C25 C 0 1 N N N 22.749 12.637 8.609  9.646  1.005  1.326  SIA 3 C11  polymer 1 1 37  ? ? ? 
PRD_900122 N2  N2  N 0 1 N N N 21.396 10.637 8.526  7.364  0.437  0.559  SIA 3 N5   polymer 1 1 38  ? ? ? 
PRD_900122 O12 O12 O 0 1 N N N 21.710 6.048  6.625  3.373  -2.014 -2.646 SIA 3 O1A  polymer 1 1 39  ? ? ? 
PRD_900122 O13 O13 O 0 1 N N N 20.429 6.833  5.033  5.398  -1.253 -2.196 SIA 3 O1B  polymer 1 1 40  ? ? ? 
PRD_900122 O14 O14 O 0 1 N N N 20.851 11.364 5.728  7.044  -2.347 1.220  SIA 3 O4   polymer 1 1 41  ? ? ? 
PRD_900122 O15 O15 O 0 1 N N N 23.356 8.194  6.564  3.750  -0.137 0.024  SIA 3 O6   polymer 1 1 42  ? ? ? 
PRD_900122 O16 O16 O 0 1 N N N 24.631 9.658  8.723  4.593  2.039  1.703  SIA 3 O7   polymer 1 1 43  ? ? ? 
PRD_900122 O17 O17 O 0 1 N N N 23.199 6.274  8.893  4.051  2.565  -1.882 SIA 3 O8   polymer 1 1 44  ? ? ? 
PRD_900122 O18 O18 O 0 1 N N N 25.543 5.860  10.470 2.530  4.710  -0.722 SIA 3 O9   polymer 1 1 45  ? ? ? 
PRD_900122 O19 O19 O 0 1 N N N 20.959 12.183 10.116 8.056  -0.229 2.559  SIA 3 O10  polymer 1 1 46  ? ? ? 
PRD_900122 C26 C26 C 0 1 N N R 28.556 4.024  0.012  -5.005 -1.008 1.073  FUC 4 C1   polymer 1 1 47  ? ? ? 
PRD_900122 C27 C27 C 0 1 N N S 27.975 2.749  -0.620 -5.357 -2.411 0.571  FUC 4 C2   polymer 1 1 48  ? ? ? 
PRD_900122 C28 C28 C 0 1 N N R 26.488 2.641  -0.260 -4.068 -3.216 0.383  FUC 4 C3   polymer 1 1 49  ? ? ? 
PRD_900122 C29 C29 C 0 1 N N S 25.735 3.928  -0.631 -3.300 -3.248 1.708  FUC 4 C4   polymer 1 1 50  ? ? ? 
PRD_900122 C30 C30 C 0 1 N N S 26.434 5.144  -0.005 -3.028 -1.812 2.166  FUC 4 C5   polymer 1 1 51  ? ? ? 
PRD_900122 C31 C31 C 0 1 N N N 25.761 6.461  -0.369 -2.315 -1.835 3.519  FUC 4 C6   polymer 1 1 52  ? ? ? 
PRD_900122 O20 O20 O 0 1 N N N 28.678 1.601  -0.179 -6.046 -2.313 -0.677 FUC 4 O2   polymer 1 1 53  ? ? ? 
PRD_900122 O21 O21 O 0 1 N N N 25.910 1.510  -0.884 -4.390 -4.550 -0.015 FUC 4 O3   polymer 1 1 54  ? ? ? 
PRD_900122 O22 O22 O 0 1 N N N 25.643 4.085  -2.048 -4.081 -3.924 2.695  FUC 4 O4   polymer 1 1 55  ? ? ? 
PRD_900122 O23 O23 O 0 1 N N N 27.811 5.168  -0.392 -4.267 -1.111 2.292  FUC 4 O5   polymer 1 1 56  ? ? ? 
PRD_900122 H1  H1  H 0 1 N N N 32.573 4.568  3.626  -5.420 4.044  -0.316 NDG 1 H1   polymer 1 1 57  ? ? ? 
PRD_900122 H2  H2  H 0 1 N N N 30.688 3.237  2.968  -5.102 1.776  -1.232 NDG 1 H2   polymer 1 1 58  ? ? ? 
PRD_900122 H3  H3  H 0 1 N N N 29.592 5.651  1.476  -3.878 1.146  1.494  NDG 1 H3   polymer 1 1 59  ? ? ? 
PRD_900122 H4  H4  H 0 1 N N N 28.518 4.317  4.012  -2.611 1.258  -1.283 NDG 1 H4   polymer 1 1 60  ? ? ? 
PRD_900122 H5  H5  H 0 1 N N N 29.910 7.005  3.545  -2.245 3.064  1.152  NDG 1 H5   polymer 1 1 61  ? ? ? 
PRD_900122 H6  H6  H 0 0 N N N 29.761 7.308  5.987  -0.198 2.675  -0.246 NDG 1 H61  polymer 1 1 62  ? ? ? 
PRD_900122 H7  H7  H 0 0 N N N 28.130 7.169  5.246  -1.101 3.241  -1.671 NDG 1 H62  polymer 1 1 63  ? ? ? 
PRD_900122 H8  H8  H 0 0 N N N 33.195 1.589  -0.490 -9.592 1.838  -0.156 NDG 1 H81  polymer 1 1 64  ? ? ? 
PRD_900122 H9  H9  H 0 0 N N N 32.114 2.838  -1.195 -8.824 0.479  0.698  NDG 1 H82  polymer 1 1 65  ? ? ? 
PRD_900122 H10 H10 H 0 0 N N N 33.643 3.325  -0.388 -8.857 2.094  1.445  NDG 1 H83  polymer 1 1 66  ? ? ? 
PRD_900122 H11 H11 H 0 1 N Y N 28.372 5.858  7.139  0.116  5.012  -0.629 NDG 1 HO6  polymer 1 1 67  ? ? ? 
PRD_900122 H12 H12 H 0 1 N N N 31.682 4.666  0.539  -6.314 1.203  1.363  NDG 1 HN2  polymer 1 1 68  ? ? ? 
PRD_900122 H13 H13 H 0 1 N Y N 32.535 6.848  3.177  -4.389 4.516  1.786  NDG 1 HO1  polymer 1 1 69  ? ? ? 
PRD_900122 H14 H14 H 0 1 N N N 26.691 5.308  4.841  -0.228 0.856  -1.212 GAL 2 H1   polymer 1 1 70  ? ? ? 
PRD_900122 H15 H15 H 0 1 N N N 25.292 7.053  2.767  0.078  -1.420 0.801  GAL 2 H2   polymer 1 1 71  ? ? ? 
PRD_900122 H16 H16 H 0 1 N N N 24.325 6.223  5.538  1.870  -0.546 -1.512 GAL 2 H3   polymer 1 1 72  ? ? ? 
PRD_900122 H17 H17 H 0 1 N N N 22.633 4.899  4.437  1.228  -2.695 -2.533 GAL 2 H4   polymer 1 1 73  ? ? ? 
PRD_900122 H18 H18 H 0 1 N N N 24.714 3.771  4.902  -0.134 -0.710 -3.067 GAL 2 H5   polymer 1 1 74  ? ? ? 
PRD_900122 H19 H19 H 0 1 N N N 23.022 2.512  3.640  -0.786 -2.968 -3.958 GAL 2 H61  polymer 1 1 75  ? ? ? 
PRD_900122 H20 H20 H 0 1 N N N 23.753 3.066  2.095  -1.900 -3.150 -2.582 GAL 2 H62  polymer 1 1 76  ? ? ? 
PRD_900122 H21 H21 H 0 1 N Y N 25.483 8.584  4.502  0.715  0.746  1.589  GAL 2 HO2  polymer 1 1 77  ? ? ? 
PRD_900122 H22 H22 H 0 1 N Y N 22.709 4.773  2.103  -0.488 -3.948 -1.439 GAL 2 HO4  polymer 1 1 78  ? ? ? 
PRD_900122 H23 H23 H 0 1 N Y N 24.508 0.998  2.756  -2.993 -2.228 -4.495 GAL 2 HO6  polymer 1 1 79  ? ? ? 
PRD_900122 H24 H24 H 0 1 N N N 22.711 9.952  4.571  4.419  -2.253 1.533  SIA 3 H32  polymer 1 1 80  ? ? ? 
PRD_900122 H25 H25 H 0 1 N N N 21.152 9.141  4.201  4.771  -3.330 0.159  SIA 3 H31  polymer 1 1 81  ? ? ? 
PRD_900122 H26 H26 H 0 1 N N N 20.351 9.487  6.456  6.470  -1.751 -0.675 SIA 3 H4   polymer 1 1 82  ? ? ? 
PRD_900122 H27 H27 H 0 1 N N N 23.026 10.807 7.161  5.762  -0.108 1.801  SIA 3 H5   polymer 1 1 83  ? ? ? 
PRD_900122 H28 H28 H 0 1 N N N 21.790 8.109  7.930  5.328  0.466  -1.166 SIA 3 H6   polymer 1 1 84  ? ? ? 
PRD_900122 H29 H29 H 0 1 N N N 23.017 8.916  9.824  5.829  2.494  0.111  SIA 3 H7   polymer 1 1 85  ? ? ? 
PRD_900122 H30 H30 H 0 1 N N N 24.983 7.170  8.300  2.822  2.138  -0.277 SIA 3 H8   polymer 1 1 86  ? ? ? 
PRD_900122 H31 H31 H 0 1 N N N 25.593 7.940  10.603 3.523  4.179  1.010  SIA 3 H92  polymer 1 1 87  ? ? ? 
PRD_900122 H32 H32 H 0 1 N N N 24.102 7.161  11.231 4.562  4.643  -0.359 SIA 3 H91  polymer 1 1 88  ? ? ? 
PRD_900122 H33 H33 H 0 0 N N N 22.827 13.561 9.201  9.516  2.076  1.170  SIA 3 H111 polymer 1 1 89  ? ? ? 
PRD_900122 H34 H34 H 0 0 N N N 23.694 12.078 8.676  10.263 0.838  2.209  SIA 3 H113 polymer 1 1 90  ? ? ? 
PRD_900122 H35 H35 H 0 0 N N N 22.547 12.891 7.558  10.132 0.567  0.455  SIA 3 H112 polymer 1 1 91  ? ? ? 
PRD_900122 H36 H36 H 0 1 N N N 20.645 10.069 8.863  7.558  0.908  -0.266 SIA 3 HN5  polymer 1 1 92  ? ? ? 
PRD_900122 H37 H37 H 0 0 N N N 19.904 6.090  5.308  5.615  -1.336 -3.135 SIA 3 HO1B polymer 1 1 93  ? ? ? 
PRD_900122 H38 H38 H 0 1 N Y N 20.441 11.827 6.449  7.136  -3.291 1.030  SIA 3 HO4  polymer 1 1 94  ? ? ? 
PRD_900122 H39 H39 H 0 1 N Y N 25.224 9.645  9.465  3.769  1.597  1.950  SIA 3 HO7  polymer 1 1 95  ? ? ? 
PRD_900122 H40 H40 H 0 1 N Y N 22.799 6.370  8.037  4.877  2.997  -2.140 SIA 3 HO8  polymer 1 1 96  ? ? ? 
PRD_900122 H41 H41 H 0 1 N Y N 25.961 5.741  11.315 2.398  5.643  -0.506 SIA 3 HO9  polymer 1 1 97  ? ? ? 
PRD_900122 H42 H42 H 0 1 N N N 29.580 4.130  -0.375 -5.922 -0.445 1.249  FUC 4 H1   polymer 1 1 98  ? ? ? 
PRD_900122 H43 H43 H 0 1 N N N 28.058 2.839  -1.713 -5.995 -2.910 1.301  FUC 4 H2   polymer 1 1 99  ? ? ? 
PRD_900122 H44 H44 H 0 1 N N N 26.420 2.522  0.831  -3.452 -2.744 -0.384 FUC 4 H3   polymer 1 1 100 ? ? ? 
PRD_900122 H45 H45 H 0 1 N N N 24.723 3.863  -0.205 -2.355 -3.771 1.569  FUC 4 H4   polymer 1 1 101 ? ? ? 
PRD_900122 H46 H46 H 0 1 N N N 26.375 5.032  1.088  -2.398 -1.310 1.431  FUC 4 H5   polymer 1 1 102 ? ? ? 
PRD_900122 H47 H47 H 0 1 N N N 26.302 7.293  0.105  -1.371 -2.371 3.423  FUC 4 H61  polymer 1 1 103 ? ? ? 
PRD_900122 H48 H48 H 0 1 N N N 25.775 6.590  -1.461 -2.121 -0.813 3.845  FUC 4 H62  polymer 1 1 104 ? ? ? 
PRD_900122 H49 H49 H 0 1 N N N 24.720 6.451  -0.014 -2.945 -2.337 4.253  FUC 4 H63  polymer 1 1 105 ? ? ? 
PRD_900122 H50 H50 H 0 1 N Y N 28.303 0.826  -0.581 -6.871 -1.811 -0.633 FUC 4 HO2  polymer 1 1 106 ? ? ? 
PRD_900122 H51 H51 H 0 1 N Y N 24.990 1.456  -0.653 -4.884 -4.604 -0.845 FUC 4 HO3  polymer 1 1 107 ? ? ? 
PRD_900122 H52 H52 H 0 1 N Y N 25.174 4.887  -2.248 -3.656 -3.981 3.562  FUC 4 HO4  polymer 1 1 108 ? ? ? 
# 
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_900122 C1  C2  SING N N 1   
PRD_900122 C1  O1  SING N N 2   
PRD_900122 C1  O6  SING N N 3   
PRD_900122 C1  H1  SING N N 4   
PRD_900122 C2  C3  SING N N 5   
PRD_900122 C2  N1  SING N N 6   
PRD_900122 C2  H2  SING N N 7   
PRD_900122 C3  C4  SING N N 8   
PRD_900122 C3  O2  SING N N 9   
PRD_900122 C3  H3  SING N N 10  
PRD_900122 C4  C5  SING N N 11  
PRD_900122 C4  O3  SING N N 12  
PRD_900122 C4  H4  SING N N 13  
PRD_900122 C5  C6  SING N N 14  
PRD_900122 C5  O1  SING N N 15  
PRD_900122 C5  H5  SING N N 16  
PRD_900122 C6  O4  SING N N 17  
PRD_900122 C6  H6  SING N N 18  
PRD_900122 C6  H7  SING N N 19  
PRD_900122 C7  C8  SING N N 20  
PRD_900122 C7  O5  DOUB N N 21  
PRD_900122 C7  N1  SING N N 22  
PRD_900122 C8  H8  SING N N 23  
PRD_900122 C8  H9  SING N N 24  
PRD_900122 C8  H10 SING N N 25  
PRD_900122 O4  H11 SING N N 26  
PRD_900122 N1  H12 SING N N 27  
PRD_900122 O6  H13 SING N N 28  
PRD_900122 C9  C10 SING N N 29  
PRD_900122 C9  O10 SING N N 30  
PRD_900122 C9  H14 SING N N 31  
PRD_900122 C10 C11 SING N N 32  
PRD_900122 C10 O7  SING N N 33  
PRD_900122 C10 H15 SING N N 34  
PRD_900122 C11 C12 SING N N 35  
PRD_900122 C11 O8  SING N N 36  
PRD_900122 C11 H16 SING N N 37  
PRD_900122 C12 C13 SING N N 38  
PRD_900122 C12 O9  SING N N 39  
PRD_900122 C12 H17 SING N N 40  
PRD_900122 C13 C14 SING N N 41  
PRD_900122 C13 O10 SING N N 42  
PRD_900122 C13 H18 SING N N 43  
PRD_900122 C14 O11 SING N N 44  
PRD_900122 C14 H19 SING N N 45  
PRD_900122 C14 H20 SING N N 46  
PRD_900122 O7  H21 SING N N 47  
PRD_900122 O9  H22 SING N N 48  
PRD_900122 O11 H23 SING N N 49  
PRD_900122 C15 C16 SING N N 50  
PRD_900122 C15 O12 DOUB N N 51  
PRD_900122 C15 O13 SING N N 52  
PRD_900122 C16 C17 SING N N 53  
PRD_900122 C16 O15 SING N N 54  
PRD_900122 C17 C18 SING N N 55  
PRD_900122 C17 H24 SING N N 56  
PRD_900122 C17 H25 SING N N 57  
PRD_900122 C18 C19 SING N N 58  
PRD_900122 C18 O14 SING N N 59  
PRD_900122 C18 H26 SING N N 60  
PRD_900122 C19 C20 SING N N 61  
PRD_900122 C19 N2  SING N N 62  
PRD_900122 C19 H27 SING N N 63  
PRD_900122 C20 C21 SING N N 64  
PRD_900122 C20 O15 SING N N 65  
PRD_900122 C20 H28 SING N N 66  
PRD_900122 C21 C22 SING N N 67  
PRD_900122 C21 O16 SING N N 68  
PRD_900122 C21 H29 SING N N 69  
PRD_900122 C22 C23 SING N N 70  
PRD_900122 C22 O17 SING N N 71  
PRD_900122 C22 H30 SING N N 72  
PRD_900122 C23 O18 SING N N 73  
PRD_900122 C23 H31 SING N N 74  
PRD_900122 C23 H32 SING N N 75  
PRD_900122 C24 C25 SING N N 76  
PRD_900122 C24 N2  SING N N 77  
PRD_900122 C24 O19 DOUB N N 78  
PRD_900122 C25 H33 SING N N 79  
PRD_900122 C25 H34 SING N N 80  
PRD_900122 C25 H35 SING N N 81  
PRD_900122 N2  H36 SING N N 82  
PRD_900122 O13 H37 SING N N 83  
PRD_900122 O14 H38 SING N N 84  
PRD_900122 O16 H39 SING N N 85  
PRD_900122 O17 H40 SING N N 86  
PRD_900122 O18 H41 SING N N 87  
PRD_900122 C26 C27 SING N N 88  
PRD_900122 C26 O23 SING N N 89  
PRD_900122 C26 H42 SING N N 90  
PRD_900122 C27 C28 SING N N 91  
PRD_900122 C27 O20 SING N N 92  
PRD_900122 C27 H43 SING N N 93  
PRD_900122 C28 C29 SING N N 94  
PRD_900122 C28 O21 SING N N 95  
PRD_900122 C28 H44 SING N N 96  
PRD_900122 C29 C30 SING N N 97  
PRD_900122 C29 O22 SING N N 98  
PRD_900122 C29 H45 SING N N 99  
PRD_900122 C30 C31 SING N N 100 
PRD_900122 C30 O23 SING N N 101 
PRD_900122 C30 H46 SING N N 102 
PRD_900122 C31 H47 SING N N 103 
PRD_900122 C31 H48 SING N N 104 
PRD_900122 C31 H49 SING N N 105 
PRD_900122 O20 H50 SING N N 106 
PRD_900122 O21 H51 SING N N 107 
PRD_900122 O22 H52 SING N N 108 
PRD_900122 O3  C9  SING N N 109 
PRD_900122 O2  C26 SING N N 110 
PRD_900122 O8  C16 SING N N 111 
# 
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_900122 InChI            InChI                1.06  "InChI=1S/C31H52N2O23/c1-8-17(41)20(44)21(45)28(50-8)54-25-16(33-10(3)38)27(47)51-14(7-36)23(25)53-29-22(46)26(19(43)13(6-35)52-29)56-31(30(48)49)4-11(39)15(32-9(2)37)24(55-31)18(42)12(40)5-34/h8,11-29,34-36,39-47H,4-7H2,1-3H3,(H,32,37)(H,33,38)(H,48,49)/t8-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25+,26-,27-,28-,29-,31-/m0/s1" 
PRD_900122 InChIKey         InChI                1.06  NIGUVXFURDGQKZ-IYVZTNAJSA-N                                                                                                                                                                                                                                                                                                                               
PRD_900122 SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O)O[C@H](CO)[C@H]2O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]1O"                                                                                                                                                   
PRD_900122 SMILES           CACTVS               3.385 "C[CH]1O[CH](O[CH]2[CH](NC(C)=O)[CH](O)O[CH](CO)[CH]2O[CH]3O[CH](CO)[CH](O)[CH](O[C]4(C[CH](O)[CH](NC(C)=O)[CH](O4)[CH](O)[CH](O)CO)C(O)=O)[CH]3O)[CH](O)[CH](O)[CH]1O"                                                                                                                                                                                   
PRD_900122 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]([C@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)O)NC(=O)C)O)O)O"                                                                                                                                                
PRD_900122 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)OC4(CC(C(C(O4)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)CO)O)NC(=O)C)O)O)O"                                                                                                                                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           PRD_900122 
_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        
;(2~{S},4~{S},5~{R},6~{R})-5-acetamido-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido
-2-(hydroxymethyl)-4-[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-oxidanyl-oxan-3-yl]ox
y-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carbox
ylic acid
;
# 
