data_PRDCC_900120
# 
_chem_comp.id                                    PRD_900120 
_chem_comp.name                                  "Lewis X antigen, alpha anomer" 
_chem_comp.type                                  saccharide 
_chem_comp.formula                               "C20 H35 N O15" 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.formula_weight                        529.490 
_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_900120 C1  C1  C 0 1 N N S 95.188  46.353 55.934 -3.489 2.028  0.021  NDG 1 C1  polymer 1 1 1  ? ? ? 
PRD_900120 C2  C2  C 0 1 N N R 95.752  45.122 56.653 -2.911 0.677  -0.409 NDG 1 C2  polymer 1 1 2  ? ? ? 
PRD_900120 C3  C3  C 0 1 N N R 96.642  44.310 55.701 -1.567 0.459  0.292  NDG 1 C3  polymer 1 1 3  ? ? ? 
PRD_900120 C4  C4  C 0 1 N N S 95.872  43.971 54.414 -0.632 1.625  -0.046 NDG 1 C4  polymer 1 1 4  ? ? ? 
PRD_900120 C5  C5  C 0 1 N N R 95.305  45.261 53.792 -1.298 2.939  0.370  NDG 1 C5  polymer 1 1 5  ? ? ? 
PRD_900120 C6  C6  C 0 1 N N N 94.453  45.009 52.559 -0.397 4.113  -0.019 NDG 1 C6  polymer 1 1 6  ? ? ? 
PRD_900120 C7  C7  C 0 1 N N N 96.083  45.274 59.034 -4.860 -0.717 -0.851 NDG 1 C7  polymer 1 1 7  ? ? ? 
PRD_900120 C8  C8  C 0 1 N N N 96.883  45.838 60.198 -5.814 -1.818 -0.466 NDG 1 C8  polymer 1 1 8  ? ? ? 
PRD_900120 O1  O1  O 0 1 N N N 94.471  45.957 54.750 -2.557 3.065  -0.294 NDG 1 O5  polymer 1 1 9  ? ? ? 
PRD_900120 O2  O2  O 0 1 N N N 97.071  43.093 56.351 -0.985 -0.766 -0.160 NDG 1 O3  polymer 1 1 10 ? ? ? 
PRD_900120 O3  O3  O 0 1 N N N 96.758  43.320 53.473 0.600  1.469  0.660  NDG 1 O4  polymer 1 1 11 ? ? ? 
PRD_900120 O4  O4  O 0 1 N N N 93.663  43.836 52.706 -0.958 5.330  0.479  NDG 1 O6  polymer 1 1 12 ? ? ? 
PRD_900120 O5  O5  O 0 1 N N N 95.077  44.597 59.250 -5.012 -0.121 -1.897 NDG 1 O7  polymer 1 1 13 ? ? ? 
PRD_900120 N1  N1  N 0 1 N N N 96.521  45.545 57.808 -3.838 -0.393 -0.034 NDG 1 N2  polymer 1 1 14 ? ? ? 
PRD_900120 O6  O6  O 0 1 N Y N 96.225  47.195 55.558 -3.731 2.016  1.429  NDG 1 O1  polymer 1 1 15 ? ? ? 
PRD_900120 C9  C9  C 0 1 N N R 98.291  43.168 57.038 -1.355 -1.906 0.618  FUC 2 C1  polymer 1 1 16 ? ? ? 
PRD_900120 C10 C10 C 0 1 N N S 98.426  41.982 58.008 -0.780 -3.171 -0.025 FUC 2 C2  polymer 1 1 17 ? ? ? 
PRD_900120 C11 C11 C 0 1 N N R 98.682  40.677 57.251 0.749  -3.084 -0.025 FUC 2 C3  polymer 1 1 18 ? ? ? 
PRD_900120 C12 C12 C 0 1 N N S 99.866  40.840 56.308 1.239  -2.889 1.413  FUC 2 C4  polymer 1 1 19 ? ? ? 
PRD_900120 C13 C13 C 0 1 N N S 99.630  42.036 55.378 0.587  -1.635 2.000  FUC 2 C5  polymer 1 1 20 ? ? ? 
PRD_900120 C14 C14 C 0 1 N N N 100.797 42.308 54.448 1.025  -1.466 3.456  FUC 2 C6  polymer 1 1 21 ? ? ? 
PRD_900120 O7  O7  O 0 1 N N N 97.238  41.856 58.778 -1.253 -3.280 -1.369 FUC 2 O2  polymer 1 1 22 ? ? ? 
PRD_900120 O8  O8  O 0 1 N N N 98.969  39.646 58.181 1.296  -4.292 -0.557 FUC 2 O3  polymer 1 1 23 ? ? ? 
PRD_900120 O9  O9  O 0 1 N N N 101.043 41.045 57.072 0.880  -4.027 2.198  FUC 2 O4  polymer 1 1 24 ? ? ? 
PRD_900120 O10 O10 O 0 1 N N N 99.415  43.231 56.159 -0.835 -1.768 1.942  FUC 2 O5  polymer 1 1 25 ? ? ? 
PRD_900120 C15 C15 C 0 1 N N R 96.421  42.035 53.064 1.760  1.552  -0.169 GAL 3 C1  polymer 1 1 26 ? ? ? 
PRD_900120 C16 C16 C 0 1 N N R 97.386  41.584 51.960 3.017  1.503  0.703  GAL 3 C2  polymer 1 1 27 ? ? ? 
PRD_900120 C17 C17 C 0 1 N N S 97.124  40.123 51.580 4.256  1.531  -0.197 GAL 3 C3  polymer 1 1 28 ? ? ? 
PRD_900120 C18 C18 C 0 1 N N R 97.128  39.231 52.828 4.186  0.360  -1.181 GAL 3 C4  polymer 1 1 29 ? ? ? 
PRD_900120 C19 C19 C 0 1 N N R 96.177  39.796 53.893 2.884  0.454  -1.982 GAL 3 C5  polymer 1 1 30 ? ? ? 
PRD_900120 C20 C20 C 0 1 N N N 96.236  39.015 55.196 2.777  -0.745 -2.925 GAL 3 C6  polymer 1 1 31 ? ? ? 
PRD_900120 O11 O11 O 0 1 N N N 97.232  42.409 50.815 3.036  2.632  1.578  GAL 3 O2  polymer 1 1 32 ? ? ? 
PRD_900120 O12 O12 O 0 1 N N N 98.131  39.683 50.678 5.433  1.411  0.605  GAL 3 O3  polymer 1 1 33 ? ? ? 
PRD_900120 O13 O13 O 0 1 N N N 98.446  39.149 53.355 4.215  -0.873 -0.460 GAL 3 O4  polymer 1 1 34 ? ? ? 
PRD_900120 O14 O14 O 0 1 N N N 96.533  41.162 54.200 1.773  0.454  -1.083 GAL 3 O5  polymer 1 1 35 ? ? ? 
PRD_900120 O15 O15 O 0 1 N N N 95.074  39.231 55.985 1.622  -0.598 -3.754 GAL 3 O6  polymer 1 1 36 ? ? ? 
PRD_900120 H1  H1  H 0 1 N N N 94.505  46.872 56.622 -4.425 2.208  -0.508 NDG 1 H1  polymer 1 1 37 ? ? ? 
PRD_900120 H2  H2  H 0 1 N N N 94.913  44.488 56.976 -2.764 0.671  -1.489 NDG 1 H2  polymer 1 1 38 ? ? ? 
PRD_900120 H3  H3  H 0 1 N N N 97.518  44.919 55.435 -1.721 0.416  1.370  NDG 1 H3  polymer 1 1 39 ? ? ? 
PRD_900120 H4  H4  H 0 1 N N N 95.035  43.303 54.667 -0.439 1.638  -1.119 NDG 1 H4  polymer 1 1 40 ? ? ? 
PRD_900120 H5  H5  H 0 1 N N N 96.150  45.905 53.506 -1.454 2.942  1.449  NDG 1 H5  polymer 1 1 41 ? ? ? 
PRD_900120 H6  H6  H 0 0 N N N 93.788  45.871 52.401 0.595  3.968  0.411  NDG 1 H61 polymer 1 1 42 ? ? ? 
PRD_900120 H7  H7  H 0 0 N N N 95.112  44.890 51.687 -0.318 4.167  -1.104 NDG 1 H62 polymer 1 1 43 ? ? ? 
PRD_900120 H8  H8  H 0 0 N N N 96.413  45.538 61.146 -5.445 -2.769 -0.850 NDG 1 H81 polymer 1 1 44 ? ? ? 
PRD_900120 H9  H9  H 0 0 N N N 97.911  45.449 60.159 -5.889 -1.869 0.621  NDG 1 H82 polymer 1 1 45 ? ? ? 
PRD_900120 H10 H10 H 0 0 N N N 96.904  46.936 60.131 -6.797 -1.612 -0.888 NDG 1 H83 polymer 1 1 46 ? ? ? 
PRD_900120 H11 H11 H 0 1 N Y N 93.142  43.704 51.922 -0.438 6.117  0.269  NDG 1 HO6 polymer 1 1 47 ? ? ? 
PRD_900120 H12 H12 H 0 1 N N N 97.381  46.040 57.682 -3.717 -0.869 0.802  NDG 1 HN2 polymer 1 1 48 ? ? ? 
PRD_900120 H13 H13 H 0 1 N Y N 95.870  47.956 55.113 -4.098 2.843  1.772  NDG 1 HO1 polymer 1 1 49 ? ? ? 
PRD_900120 H14 H14 H 0 1 N N N 98.288  44.080 57.652 -2.441 -1.981 0.660  FUC 2 H1  polymer 1 1 50 ? ? ? 
PRD_900120 H15 H15 H 0 1 N N N 99.283  42.173 58.671 -1.095 -4.045 0.546  FUC 2 H2  polymer 1 1 51 ? ? ? 
PRD_900120 H16 H16 H 0 1 N N N 97.787  40.425 56.662 1.066  -2.239 -0.637 FUC 2 H3  polymer 1 1 52 ? ? ? 
PRD_900120 H17 H17 H 0 1 N N N 99.961  39.931 55.696 2.323  -2.771 1.415  FUC 2 H4  polymer 1 1 53 ? ? ? 
PRD_900120 H18 H18 H 0 1 N N N 98.738  41.830 54.769 0.894  -0.762 1.425  FUC 2 H5  polymer 1 1 54 ? ? ? 
PRD_900120 H19 H19 H 0 1 N N N 100.565 43.174 53.811 2.109  -1.366 3.500  FUC 2 H61 polymer 1 1 55 ? ? ? 
PRD_900120 H20 H20 H 0 1 N N N 101.697 42.522 55.043 0.560  -0.573 3.875  FUC 2 H62 polymer 1 1 56 ? ? ? 
PRD_900120 H21 H21 H 0 1 N N N 100.976 41.425 53.816 0.717  -2.339 4.032  FUC 2 H63 polymer 1 1 57 ? ? ? 
PRD_900120 H22 H22 H 0 1 N Y N 97.324  41.123 59.376 -2.215 -3.335 -1.444 FUC 2 HO2 polymer 1 1 58 ? ? ? 
PRD_900120 H23 H23 H 0 1 N Y N 99.129  38.834 57.715 1.022  -4.483 -1.464 FUC 2 HO3 polymer 1 1 59 ? ? ? 
PRD_900120 H24 H24 H 0 1 N Y N 101.786 41.147 56.489 1.160  -3.971 3.122  FUC 2 HO4 polymer 1 1 60 ? ? ? 
PRD_900120 H25 H25 H 0 1 N N N 95.395  42.009 52.668 1.742  2.489  -0.727 GAL 3 H1  polymer 1 1 61 ? ? ? 
PRD_900120 H26 H26 H 0 1 N N N 98.414  41.664 52.344 3.016  0.585  1.292  GAL 3 H2  polymer 1 1 62 ? ? ? 
PRD_900120 H27 H27 H 0 1 N N N 96.134  40.056 51.104 4.284  2.471  -0.749 GAL 3 H3  polymer 1 1 63 ? ? ? 
PRD_900120 H28 H28 H 0 1 N N N 96.775  38.229 52.542 5.036  0.405  -1.862 GAL 3 H4  polymer 1 1 64 ? ? ? 
PRD_900120 H29 H29 H 0 1 N N N 95.149  39.757 53.502 2.880  1.376  -2.563 GAL 3 H5  polymer 1 1 65 ? ? ? 
PRD_900120 H30 H30 H 0 1 N N N 96.318  37.942 54.967 3.669  -0.796 -3.550 GAL 3 H61 polymer 1 1 66 ? ? ? 
PRD_900120 H31 H31 H 0 1 N N N 97.120  39.337 55.766 2.691  -1.661 -2.341 GAL 3 H62 polymer 1 1 67 ? ? ? 
PRD_900120 H32 H32 H 0 1 N Y N 97.832  42.124 50.136 2.276  2.681  2.175  GAL 3 HO2 polymer 1 1 68 ? ? ? 
PRD_900120 H33 H33 H 0 1 N Y N 97.971  38.777 50.441 5.538  2.118  1.257  GAL 3 HO3 polymer 1 1 69 ? ? ? 
PRD_900120 H34 H34 H 0 1 N Y N 98.445  38.596 54.127 5.011  -0.997 0.074  GAL 3 HO4 polymer 1 1 70 ? ? ? 
PRD_900120 H35 H35 H 0 1 N Y N 95.140  38.731 56.790 1.492  -1.324 -4.379 GAL 3 HO6 polymer 1 1 71 ? ? ? 
# 
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_900120 C1  C2  SING N N 1  
PRD_900120 C1  O1  SING N N 2  
PRD_900120 C1  O6  SING N N 3  
PRD_900120 C1  H1  SING N N 4  
PRD_900120 C2  C3  SING N N 5  
PRD_900120 C2  N1  SING N N 6  
PRD_900120 C2  H2  SING N N 7  
PRD_900120 C3  C4  SING N N 8  
PRD_900120 C3  O2  SING N N 9  
PRD_900120 C3  H3  SING N N 10 
PRD_900120 C4  C5  SING N N 11 
PRD_900120 C4  O3  SING N N 12 
PRD_900120 C4  H4  SING N N 13 
PRD_900120 C5  C6  SING N N 14 
PRD_900120 C5  O1  SING N N 15 
PRD_900120 C5  H5  SING N N 16 
PRD_900120 C6  O4  SING N N 17 
PRD_900120 C6  H6  SING N N 18 
PRD_900120 C6  H7  SING N N 19 
PRD_900120 C7  C8  SING N N 20 
PRD_900120 C7  O5  DOUB N N 21 
PRD_900120 C7  N1  SING N N 22 
PRD_900120 C8  H8  SING N N 23 
PRD_900120 C8  H9  SING N N 24 
PRD_900120 C8  H10 SING N N 25 
PRD_900120 O4  H11 SING N N 26 
PRD_900120 N1  H12 SING N N 27 
PRD_900120 O6  H13 SING N N 28 
PRD_900120 C9  C10 SING N N 29 
PRD_900120 C9  O10 SING N N 30 
PRD_900120 C9  H14 SING N N 31 
PRD_900120 C10 C11 SING N N 32 
PRD_900120 C10 O7  SING N N 33 
PRD_900120 C10 H15 SING N N 34 
PRD_900120 C11 C12 SING N N 35 
PRD_900120 C11 O8  SING N N 36 
PRD_900120 C11 H16 SING N N 37 
PRD_900120 C12 C13 SING N N 38 
PRD_900120 C12 O9  SING N N 39 
PRD_900120 C12 H17 SING N N 40 
PRD_900120 C13 C14 SING N N 41 
PRD_900120 C13 O10 SING N N 42 
PRD_900120 C13 H18 SING N N 43 
PRD_900120 C14 H19 SING N N 44 
PRD_900120 C14 H20 SING N N 45 
PRD_900120 C14 H21 SING N N 46 
PRD_900120 O7  H22 SING N N 47 
PRD_900120 O8  H23 SING N N 48 
PRD_900120 O9  H24 SING N N 49 
PRD_900120 C15 C16 SING N N 50 
PRD_900120 C15 O14 SING N N 51 
PRD_900120 C15 H25 SING N N 52 
PRD_900120 C16 C17 SING N N 53 
PRD_900120 C16 O11 SING N N 54 
PRD_900120 C16 H26 SING N N 55 
PRD_900120 C17 C18 SING N N 56 
PRD_900120 C17 O12 SING N N 57 
PRD_900120 C17 H27 SING N N 58 
PRD_900120 C18 C19 SING N N 59 
PRD_900120 C18 O13 SING N N 60 
PRD_900120 C18 H28 SING N N 61 
PRD_900120 C19 C20 SING N N 62 
PRD_900120 C19 O14 SING N N 63 
PRD_900120 C19 H29 SING N N 64 
PRD_900120 C20 O15 SING N N 65 
PRD_900120 C20 H30 SING N N 66 
PRD_900120 C20 H31 SING N N 67 
PRD_900120 O11 H32 SING N N 68 
PRD_900120 O12 H33 SING N N 69 
PRD_900120 O13 H34 SING N N 70 
PRD_900120 O15 H35 SING N N 71 
PRD_900120 O2  C9  SING N N 72 
PRD_900120 O3  C15 SING N N 73 
# 
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_900120 InChI            InChI                1.06  "InChI=1S/C20H35NO15/c1-5-10(25)12(27)14(29)19(32-5)36-17-9(21-6(2)24)18(31)33-8(4-23)16(17)35-20-15(30)13(28)11(26)7(3-22)34-20/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17+,18-,19-,20-/m0/s1" 
PRD_900120 InChIKey         InChI                1.06  HBBOZFUQJDYASD-QNTOMPQOSA-N                                                                                                                                                                                                                 
PRD_900120 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@H]3O)[C@@H](O)[C@H](O)[C@@H]1O"                                                                                                       
PRD_900120 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)[CH]3O)[CH](O)[CH](O)[CH]1O"                                                                                                                              
PRD_900120 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)CO)O)NC(=O)C)O)O)O"                                                                                                      
PRD_900120 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)CO)O)NC(=O)C)O)O)O"                                                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           PRD_900120 
_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~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris
(oxidanyl)oxan-2-yl]oxy-4-[(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
;
# 
