data_PRDCC_900124
# 
_chem_comp.id                                    PRD_900124 
_chem_comp.name                                  "Lewis Y antigen, alpha anomer" 
_chem_comp.type                                  saccharide 
_chem_comp.formula                               "C26 H45 N O19" 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.formula_weight                        675.631 
_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_900124 C1  C1  C 0 1 N N S -38.855 39.210 15.575 -2.730 3.465  -0.559 NDG 1 C1  polymer 1 1 1  ? ? ? 
PRD_900124 C2  C2  C 0 1 N N R -37.400 38.976 15.118 -3.290 2.040  -0.562 NDG 1 C2  polymer 1 1 2  ? ? ? 
PRD_900124 C3  C3  C 0 1 N N R -36.570 40.259 15.252 -2.275 1.100  0.097  NDG 1 C3  polymer 1 1 3  ? ? ? 
PRD_900124 C4  C4  C 0 1 N N S -37.274 41.385 14.491 -0.941 1.203  -0.650 NDG 1 C4  polymer 1 1 4  ? ? ? 
PRD_900124 C5  C5  C 0 1 N N R -38.694 41.555 15.059 -0.473 2.660  -0.643 NDG 1 C5  polymer 1 1 5  ? ? ? 
PRD_900124 C6  C6  C 0 1 N N N -39.479 42.646 14.366 0.829  2.781  -1.439 NDG 1 C6  polymer 1 1 6  ? ? ? 
PRD_900124 C7  C7  C 0 1 N N N -36.247 36.865 15.244 -5.706 2.323  -0.422 NDG 1 C7  polymer 1 1 7  ? ? ? 
PRD_900124 C8  C8  C 0 1 N N N -35.694 35.729 16.089 -6.999 2.288  0.350  NDG 1 C8  polymer 1 1 8  ? ? ? 
PRD_900124 O1  O1  O 0 1 N N N -39.437 40.330 14.889 -1.475 3.484  -1.242 NDG 1 O5  polymer 1 1 9  ? ? ? 
PRD_900124 O2  O2  O 0 1 N N N -35.267 40.034 14.683 -2.757 -0.244 0.033  NDG 1 O3  polymer 1 1 10 ? ? ? 
PRD_900124 O3  O3  O 0 1 N N N -36.534 42.623 14.600 0.034  0.385  -0.000 NDG 1 O4  polymer 1 1 11 ? ? ? 
PRD_900124 O4  O4  O 0 1 N N N -40.720 42.882 15.023 1.308  4.125  -1.367 NDG 1 O6  polymer 1 1 12 ? ? ? 
PRD_900124 O5  O5  O 0 1 N N N -36.180 36.797 14.016 -5.707 2.636  -1.594 NDG 1 O7  polymer 1 1 13 ? ? ? 
PRD_900124 N1  N1  N 0 1 N N N -36.793 37.900 15.879 -4.547 2.006  0.189  NDG 1 N2  polymer 1 1 14 ? ? ? 
PRD_900124 O6  O6  O 0 1 N Y N -38.907 39.453 16.936 -2.546 3.902  0.789  NDG 1 O1  polymer 1 1 15 ? ? ? 
PRD_900124 C9  C9  C 0 1 N N R -36.453 43.388 13.441 0.890  -0.323 -0.899 GAL 2 C1  polymer 1 1 16 ? ? ? 
PRD_900124 C10 C10 C 0 1 N N R -36.046 44.830 13.785 1.934  -1.107 -0.098 GAL 2 C2  polymer 1 1 17 ? ? ? 
PRD_900124 C11 C11 C 0 1 N N S -35.917 45.628 12.488 2.810  -1.910 -1.065 GAL 2 C3  polymer 1 1 18 ? ? ? 
PRD_900124 C12 C12 C 0 1 N N R -34.873 44.957 11.595 1.916  -2.825 -1.907 GAL 2 C4  polymer 1 1 19 ? ? ? 
PRD_900124 C13 C13 C 0 1 N N R -35.318 43.515 11.325 0.873  -1.975 -2.637 GAL 2 C5  polymer 1 1 20 ? ? ? 
PRD_900124 C14 C14 C 0 1 N N N -34.348 42.731 10.454 -0.062 -2.888 -3.433 GAL 2 C6  polymer 1 1 21 ? ? ? 
PRD_900124 O7  O7  O 0 1 N N N -37.028 45.443 14.639 2.750  -0.196 0.642  GAL 2 O2  polymer 1 1 22 ? ? ? 
PRD_900124 O8  O8  O 0 1 N N N -35.542 46.971 12.763 3.740  -2.701 -0.322 GAL 2 O3  polymer 1 1 23 ? ? ? 
PRD_900124 O9  O9  O 0 1 N N N -33.617 44.955 12.262 1.256  -3.763 -1.054 GAL 2 O4  polymer 1 1 24 ? ? ? 
PRD_900124 O10 O10 O 0 1 N N N -35.462 42.798 12.572 0.113  -1.231 -1.682 GAL 2 O5  polymer 1 1 25 ? ? ? 
PRD_900124 O11 O11 O 0 1 N N N -33.030 42.762 10.982 -0.962 -2.091 -4.206 GAL 2 O6  polymer 1 1 26 ? ? ? 
PRD_900124 C15 C15 C 0 1 N N R -36.503 46.251 15.659 3.536  0.674  -0.174 FUC 3 C1  polymer 1 1 27 ? ? ? 
PRD_900124 C16 C16 C 0 1 N N S -37.568 47.235 16.148 4.004  1.871  0.660  FUC 3 C2  polymer 1 1 28 ? ? ? 
PRD_900124 C17 C17 C 0 1 N N R -38.674 46.481 16.888 4.896  1.371  1.800  FUC 3 C3  polymer 1 1 29 ? ? ? 
PRD_900124 C18 C18 C 0 1 N N S -38.068 45.666 18.030 6.067  0.581  1.209  FUC 3 C4  polymer 1 1 30 ? ? ? 
PRD_900124 C19 C19 C 0 1 N N S -37.006 44.722 17.469 5.520  -0.565 0.354  FUC 3 C5  polymer 1 1 31 ? ? ? 
PRD_900124 C20 C20 C 0 1 N N N -36.294 43.945 18.558 6.684  -1.323 -0.288 FUC 3 C6  polymer 1 1 32 ? ? ? 
PRD_900124 O12 O12 O 0 1 N N N -38.121 47.938 15.046 2.868  2.547  1.202  FUC 3 O2  polymer 1 1 33 ? ? ? 
PRD_900124 O13 O13 O 0 1 N N N -39.624 47.403 17.403 5.396  2.487  2.540  FUC 3 O3  polymer 1 1 34 ? ? ? 
PRD_900124 O14 O14 O 0 1 N N N -37.468 46.545 18.977 6.864  1.445  0.396  FUC 3 O4  polymer 1 1 35 ? ? ? 
PRD_900124 O15 O15 O 0 1 N N N -36.001 45.484 16.755 4.675  -0.034 -0.668 FUC 3 O5  polymer 1 1 36 ? ? ? 
PRD_900124 C21 C21 C 0 1 N N R -34.228 39.833 15.601 -3.550 -0.631 1.156  FUC 4 C1  polymer 1 1 37 ? ? ? 
PRD_900124 C22 C22 C 0 1 N N S -33.051 39.157 14.886 -4.112 -2.036 0.924  FUC 4 C2  polymer 1 1 38 ? ? ? 
PRD_900124 C23 C23 C 0 1 N N R -32.518 40.101 13.800 -2.951 -3.029 0.811  FUC 4 C3  polymer 1 1 39 ? ? ? 
PRD_900124 C24 C24 C 0 1 N N S -32.129 41.444 14.427 -2.098 -2.947 2.080  FUC 4 C4  polymer 1 1 40 ? ? ? 
PRD_900124 C25 C25 C 0 1 N N S -33.313 42.031 15.213 -1.614 -1.506 2.267  FUC 4 C5  polymer 1 1 41 ? ? ? 
PRD_900124 C26 C26 C 0 1 N N N -32.943 43.287 15.984 -0.810 -1.403 3.565  FUC 4 C6  polymer 1 1 42 ? ? ? 
PRD_900124 O16 O16 O 0 1 N N N -33.478 37.930 14.305 -4.874 -2.052 -0.285 FUC 4 O2  polymer 1 1 43 ? ? ? 
PRD_900124 O17 O17 O 0 1 N N N -31.381 39.520 13.171 -3.468 -4.354 0.668  FUC 4 O3  polymer 1 1 44 ? ? ? 
PRD_900124 O18 O18 O 0 1 N N N -31.028 41.244 15.301 -2.881 -3.338 3.209  FUC 4 O4  polymer 1 1 45 ? ? ? 
PRD_900124 O19 O19 O 0 1 N N N -33.792 41.062 16.175 -2.741 -0.631 2.334  FUC 4 O5  polymer 1 1 46 ? ? ? 
PRD_900124 H1  H1  H 0 1 N N N -39.431 38.304 15.336 -3.430 4.131  -1.064 NDG 1 H1  polymer 1 1 47 ? ? ? 
PRD_900124 H2  H2  H 0 1 N N N -37.421 38.695 14.055 -3.469 1.721  -1.589 NDG 1 H2  polymer 1 1 48 ? ? ? 
PRD_900124 H3  H3  H 0 1 N N N -36.488 40.531 16.315 -2.133 1.389  1.138  NDG 1 H3  polymer 1 1 49 ? ? ? 
PRD_900124 H4  H4  H 0 1 N N N -37.355 41.094 13.433 -1.073 0.867  -1.678 NDG 1 H4  polymer 1 1 50 ? ? ? 
PRD_900124 H5  H5  H 0 1 N N N -38.616 41.798 16.129 -0.302 2.983  0.384  NDG 1 H5  polymer 1 1 51 ? ? ? 
PRD_900124 H6  H6  H 0 0 N N N -38.887 43.573 14.372 1.575  2.106  -1.019 NDG 1 H61 polymer 1 1 52 ? ? ? 
PRD_900124 H7  H7  H 0 0 N N N -39.675 42.343 13.327 0.644  2.516  -2.480 NDG 1 H62 polymer 1 1 53 ? ? ? 
PRD_900124 H8  H8  H 0 0 N N N -35.282 34.949 15.432 -7.822 2.573  -0.306 NDG 1 H81 polymer 1 1 54 ? ? ? 
PRD_900124 H9  H9  H 0 0 N N N -34.899 36.113 16.745 -7.169 1.280  0.729  NDG 1 H82 polymer 1 1 55 ? ? ? 
PRD_900124 H10 H10 H 0 0 N N N -36.501 35.302 16.702 -6.943 2.986  1.185  NDG 1 H83 polymer 1 1 56 ? ? ? 
PRD_900124 H11 H11 H 0 1 N Y N -41.193 43.570 14.570 2.132  4.276  -1.850 NDG 1 HO6 polymer 1 1 57 ? ? ? 
PRD_900124 H12 H12 H 0 1 N N N -36.785 37.936 16.878 -4.546 1.755  1.126  NDG 1 HN2 polymer 1 1 58 ? ? ? 
PRD_900124 H13 H13 H 0 1 N Y N -39.809 39.594 17.199 -2.193 4.799  0.867  NDG 1 HO1 polymer 1 1 59 ? ? ? 
PRD_900124 H14 H14 H 0 1 N N N -37.426 43.414 12.929 1.393  0.386  -1.556 GAL 2 H1  polymer 1 1 60 ? ? ? 
PRD_900124 H15 H15 H 0 1 N N N -35.068 44.810 14.288 1.431  -1.787 0.588  GAL 2 H2  polymer 1 1 61 ? ? ? 
PRD_900124 H16 H16 H 0 1 N N N -36.886 45.608 11.968 3.352  -1.227 -1.719 GAL 2 H3  polymer 1 1 62 ? ? ? 
PRD_900124 H17 H17 H 0 1 N N N -34.808 45.501 10.641 2.525  -3.360 -2.635 GAL 2 H4  polymer 1 1 63 ? ? ? 
PRD_900124 H18 H18 H 0 1 N N N -36.291 43.548 10.812 1.376  -1.288 -3.317 GAL 2 H5  polymer 1 1 64 ? ? ? 
PRD_900124 H19 H19 H 0 1 N N N -34.685 41.685 10.396 0.526  -3.520 -4.098 GAL 2 H61 polymer 1 1 65 ? ? ? 
PRD_900124 H20 H20 H 0 1 N N N -34.339 43.170 9.445  -0.631 -3.514 -2.745 GAL 2 H62 polymer 1 1 66 ? ? ? 
PRD_900124 H21 H21 H 0 1 N Y N -35.466 47.452 11.948 4.328  -3.236 -0.873 GAL 2 HO3 polymer 1 1 67 ? ? ? 
PRD_900124 H22 H22 H 0 1 N Y N -32.965 44.539 11.710 0.671  -4.376 -1.521 GAL 2 HO4 polymer 1 1 68 ? ? ? 
PRD_900124 H23 H23 H 0 1 N Y N -32.450 42.265 10.417 -1.586 -2.605 -4.737 GAL 2 HO6 polymer 1 1 69 ? ? ? 
PRD_900124 H24 H24 H 0 1 N N N -35.676 46.848 15.246 2.936  1.028  -1.012 FUC 3 H1  polymer 1 1 70 ? ? ? 
PRD_900124 H25 H25 H 0 1 N N N -37.097 47.941 16.848 4.569  2.556  0.028  FUC 3 H2  polymer 1 1 71 ? ? ? 
PRD_900124 H26 H26 H 0 1 N N N -39.161 45.791 16.183 4.316  0.725  2.460  FUC 3 H3  polymer 1 1 72 ? ? ? 
PRD_900124 H27 H27 H 0 1 N N N -38.861 45.071 18.506 6.677  0.175  2.016  FUC 3 H4  polymer 1 1 73 ? ? ? 
PRD_900124 H28 H28 H 0 1 N N N -37.491 44.012 16.784 4.947  -1.246 0.984  FUC 3 H5  polymer 1 1 74 ? ? ? 
PRD_900124 H29 H29 H 0 1 N N N -35.542 43.282 18.105 7.282  -1.798 0.489  FUC 3 H61 polymer 1 1 75 ? ? ? 
PRD_900124 H30 H30 H 0 1 N N N -35.798 44.647 19.244 6.293  -2.084 -0.963 FUC 3 H62 polymer 1 1 76 ? ? ? 
PRD_900124 H31 H31 H 0 1 N N N -37.025 43.342 19.116 7.306  -0.625 -0.849 FUC 3 H63 polymer 1 1 77 ? ? ? 
PRD_900124 H32 H32 H 0 1 N Y N -38.781 48.547 15.357 2.256  2.887  0.535  FUC 3 HO2 polymer 1 1 78 ? ? ? 
PRD_900124 H33 H33 H 0 1 N Y N -40.309 46.930 17.862 4.707  3.036  2.937  FUC 3 HO3 polymer 1 1 79 ? ? ? 
PRD_900124 H34 H34 H 0 1 N Y N -37.092 46.038 19.686 7.625  1.010  -0.012 FUC 3 HO4 polymer 1 1 80 ? ? ? 
PRD_900124 H35 H35 H 0 1 N N N -34.568 39.159 16.401 -4.373 0.073  1.280  FUC 4 H1  polymer 1 1 81 ? ? ? 
PRD_900124 H36 H36 H 0 1 N N N -32.251 38.974 15.618 -4.751 -2.316 1.762  FUC 4 H2  polymer 1 1 82 ? ? ? 
PRD_900124 H37 H37 H 0 1 N N N -33.314 40.274 13.061 -2.341 -2.779 -0.056 FUC 4 H3  polymer 1 1 83 ? ? ? 
PRD_900124 H38 H38 H 0 1 N N N -31.857 42.144 13.624 -1.238 -3.610 1.984  FUC 4 H4  polymer 1 1 84 ? ? ? 
PRD_900124 H39 H39 H 0 1 N N N -34.116 42.276 14.503 -0.983 -1.223 1.425  FUC 4 H5  polymer 1 1 85 ? ? ? 
PRD_900124 H40 H40 H 0 1 N N N -33.826 43.660 16.524 0.050  -2.071 3.514  FUC 4 H61 polymer 1 1 86 ? ? ? 
PRD_900124 H41 H41 H 0 1 N N N -32.145 43.053 16.704 -0.465 -0.377 3.698  FUC 4 H62 polymer 1 1 87 ? ? ? 
PRD_900124 H42 H42 H 0 1 N N N -32.590 44.057 15.282 -1.441 -1.686 4.407  FUC 4 H63 polymer 1 1 88 ? ? ? 
PRD_900124 H43 H43 H 0 1 N Y N -34.423 37.860 14.371 -5.624 -1.442 -0.285 FUC 4 HO2 polymer 1 1 89 ? ? ? 
PRD_900124 H44 H44 H 0 1 N Y N -31.055 40.108 12.500 -4.025 -4.477 -0.113 FUC 4 HO3 polymer 1 1 90 ? ? ? 
PRD_900124 H45 H45 H 0 1 N Y N -30.781 42.073 15.694 -2.402 -3.309 4.049  FUC 4 HO4 polymer 1 1 91 ? ? ? 
# 
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_900124 C1  C2  SING N N 1  
PRD_900124 C1  O1  SING N N 2  
PRD_900124 C1  O6  SING N N 3  
PRD_900124 C1  H1  SING N N 4  
PRD_900124 C2  C3  SING N N 5  
PRD_900124 C2  N1  SING N N 6  
PRD_900124 C2  H2  SING N N 7  
PRD_900124 C3  C4  SING N N 8  
PRD_900124 C3  O2  SING N N 9  
PRD_900124 C3  H3  SING N N 10 
PRD_900124 C4  C5  SING N N 11 
PRD_900124 C4  O3  SING N N 12 
PRD_900124 C4  H4  SING N N 13 
PRD_900124 C5  C6  SING N N 14 
PRD_900124 C5  O1  SING N N 15 
PRD_900124 C5  H5  SING N N 16 
PRD_900124 C6  O4  SING N N 17 
PRD_900124 C6  H6  SING N N 18 
PRD_900124 C6  H7  SING N N 19 
PRD_900124 C7  C8  SING N N 20 
PRD_900124 C7  O5  DOUB N N 21 
PRD_900124 C7  N1  SING N N 22 
PRD_900124 C8  H8  SING N N 23 
PRD_900124 C8  H9  SING N N 24 
PRD_900124 C8  H10 SING N N 25 
PRD_900124 O4  H11 SING N N 26 
PRD_900124 N1  H12 SING N N 27 
PRD_900124 O6  H13 SING N N 28 
PRD_900124 C9  C10 SING N N 29 
PRD_900124 C9  O10 SING N N 30 
PRD_900124 C9  H14 SING N N 31 
PRD_900124 C10 C11 SING N N 32 
PRD_900124 C10 O7  SING N N 33 
PRD_900124 C10 H15 SING N N 34 
PRD_900124 C11 C12 SING N N 35 
PRD_900124 C11 O8  SING N N 36 
PRD_900124 C11 H16 SING N N 37 
PRD_900124 C12 C13 SING N N 38 
PRD_900124 C12 O9  SING N N 39 
PRD_900124 C12 H17 SING N N 40 
PRD_900124 C13 C14 SING N N 41 
PRD_900124 C13 O10 SING N N 42 
PRD_900124 C13 H18 SING N N 43 
PRD_900124 C14 O11 SING N N 44 
PRD_900124 C14 H19 SING N N 45 
PRD_900124 C14 H20 SING N N 46 
PRD_900124 O8  H21 SING N N 47 
PRD_900124 O9  H22 SING N N 48 
PRD_900124 O11 H23 SING N N 49 
PRD_900124 C15 C16 SING N N 50 
PRD_900124 C15 O15 SING N N 51 
PRD_900124 C15 H24 SING N N 52 
PRD_900124 C16 C17 SING N N 53 
PRD_900124 C16 O12 SING N N 54 
PRD_900124 C16 H25 SING N N 55 
PRD_900124 C17 C18 SING N N 56 
PRD_900124 C17 O13 SING N N 57 
PRD_900124 C17 H26 SING N N 58 
PRD_900124 C18 C19 SING N N 59 
PRD_900124 C18 O14 SING N N 60 
PRD_900124 C18 H27 SING N N 61 
PRD_900124 C19 C20 SING N N 62 
PRD_900124 C19 O15 SING N N 63 
PRD_900124 C19 H28 SING N N 64 
PRD_900124 C20 H29 SING N N 65 
PRD_900124 C20 H30 SING N N 66 
PRD_900124 C20 H31 SING N N 67 
PRD_900124 O12 H32 SING N N 68 
PRD_900124 O13 H33 SING N N 69 
PRD_900124 O14 H34 SING N N 70 
PRD_900124 C21 C22 SING N N 71 
PRD_900124 C21 O19 SING N N 72 
PRD_900124 C21 H35 SING N N 73 
PRD_900124 C22 C23 SING N N 74 
PRD_900124 C22 O16 SING N N 75 
PRD_900124 C22 H36 SING N N 76 
PRD_900124 C23 C24 SING N N 77 
PRD_900124 C23 O17 SING N N 78 
PRD_900124 C23 H37 SING N N 79 
PRD_900124 C24 C25 SING N N 80 
PRD_900124 C24 O18 SING N N 81 
PRD_900124 C24 H38 SING N N 82 
PRD_900124 C25 C26 SING N N 83 
PRD_900124 C25 O19 SING N N 84 
PRD_900124 C25 H39 SING N N 85 
PRD_900124 C26 H40 SING N N 86 
PRD_900124 C26 H41 SING N N 87 
PRD_900124 C26 H42 SING N N 88 
PRD_900124 O16 H43 SING N N 89 
PRD_900124 O17 H44 SING N N 90 
PRD_900124 O18 H45 SING N N 91 
PRD_900124 O3  C9  SING N N 92 
PRD_900124 O2  C21 SING N N 93 
PRD_900124 O7  C15 SING N N 94 
# 
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_900124 InChI            InChI                1.06  "InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)45-21-11(27-8(3)30)23(39)42-10(5-29)20(21)44-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23-,24-,25-,26-/m0/s1" 
PRD_900124 InChIKey         InChI                1.06  SRHNADOZAAWYLV-RNZSTKBHSA-N                                                                                                                                                                                                                                                                         
PRD_900124 SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]3[C@@H](CO)O[C@H](O)[C@H](NC(C)=O)[C@H]3O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]1O"                                                                                                                  
PRD_900124 SMILES           CACTVS               3.385 "C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2O[CH]3[CH](CO)O[CH](O)[CH](NC(C)=O)[CH]3O[CH]4O[CH](C)[CH](O)[CH](O)[CH]4O)[CH](O)[CH](O)[CH]1O"                                                                                                                                                     
PRD_900124 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)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)CO)O)NC(=O)C)O)O)O"                                                                                                                   
PRD_900124 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)O)O)O)CO)O)NC(=O)C)O)O)O"                                                                                                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           PRD_900124 
_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)-5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3-[(3~{S},
4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-4-[(2~{S},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
;
# 
