data_PRDCC_900129
# 
_chem_comp.id                                    PRD_900129 
_chem_comp.name                                  "Lewis A antigen, beta 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_900129 C1  C1  C 0 1 N N R 46.498 8.745  22.719 2.201  3.084  -0.469 NAG 1 C1  polymer 1 1 1  ? ? ? 
PRD_900129 C2  C2  C 0 1 N N R 45.454 9.652  23.455 2.115  1.762  0.299  NAG 1 C2  polymer 1 1 2  ? ? ? 
PRD_900129 C3  C3  C 0 1 N N R 44.876 10.631 22.400 0.840  1.021  -0.114 NAG 1 C3  polymer 1 1 3  ? ? ? 
PRD_900129 C4  C4  C 0 1 N N S 45.997 11.287 21.581 -0.369 1.924  0.147  NAG 1 C4  polymer 1 1 4  ? ? ? 
PRD_900129 C5  C5  C 0 1 N N R 47.031 10.295 21.048 -0.188 3.239  -0.616 NAG 1 C5  polymer 1 1 5  ? ? ? 
PRD_900129 C6  C6  C 0 1 N N N 48.230 10.987 20.455 -1.364 4.171  -0.313 NAG 1 C6  polymer 1 1 6  ? ? ? 
PRD_900129 C7  C7  C 0 1 N N N 43.458 8.034  23.423 4.434  1.110  0.668  NAG 1 C7  polymer 1 1 7  ? ? ? 
PRD_900129 C8  C8  C 0 1 N N N 42.519 7.236  24.337 5.637  0.262  0.345  NAG 1 C8  polymer 1 1 8  ? ? ? 
PRD_900129 N1  N1  N 0 1 N N N 44.399 8.811  24.050 3.285  0.938  -0.014 NAG 1 N2  polymer 1 1 9  ? ? ? 
PRD_900129 O1  O1  O 0 1 N Y N 47.117 7.670  23.443 3.359  3.807  -0.047 NAG 1 O1  polymer 1 1 10 ? ? ? 
PRD_900129 O2  O2  O 0 1 N N N 44.087 11.704 22.910 0.715  -0.178 0.652  NAG 1 O3  polymer 1 1 11 ? ? ? 
PRD_900129 O3  O3  O 0 1 N N N 45.470 12.048 20.514 -1.558 1.271  -0.303 NAG 1 O4  polymer 1 1 12 ? ? ? 
PRD_900129 O4  O4  O 0 1 N N N 47.522 9.558  22.142 1.031  3.862  -0.207 NAG 1 O5  polymer 1 1 13 ? ? ? 
PRD_900129 O5  O5  O 0 1 N N N 48.663 10.009 19.555 -1.267 5.340  -1.129 NAG 1 O6  polymer 1 1 14 ? ? ? 
PRD_900129 O6  O6  O 0 1 N N N 43.296 7.970  22.181 4.501  1.949  1.541  NAG 1 O7  polymer 1 1 15 ? ? ? 
PRD_900129 C9  C9  C 0 1 N N R 42.506 11.504 22.793 1.337  -1.317 0.054  GAL 2 C1  polymer 1 1 16 ? ? ? 
PRD_900129 C10 C10 C 0 1 N N R 41.871 12.394 23.868 1.250  -2.509 1.012  GAL 2 C2  polymer 1 1 17 ? ? ? 
PRD_900129 C11 C11 C 0 1 N N S 40.376 12.350 23.653 1.865  -3.740 0.340  GAL 2 C3  polymer 1 1 18 ? ? ? 
PRD_900129 C12 C12 C 0 1 N N R 40.066 12.745 22.194 1.138  -4.003 -0.983 GAL 2 C4  polymer 1 1 19 ? ? ? 
PRD_900129 C13 C13 C 0 1 N N R 40.874 11.900 21.199 1.230  -2.754 -1.863 GAL 2 C5  polymer 1 1 20 ? ? ? 
PRD_900129 C14 C14 C 0 1 N N N 40.658 12.275 19.731 0.455  -2.988 -3.162 GAL 2 C6  polymer 1 1 21 ? ? ? 
PRD_900129 O7  O7  O 0 1 N N N 42.234 11.702 25.053 1.968  -2.211 2.211  GAL 2 O2  polymer 1 1 22 ? ? ? 
PRD_900129 O8  O8  O 0 1 N N N 39.741 13.249 24.530 1.722  -4.874 1.198  GAL 2 O3  polymer 1 1 23 ? ? ? 
PRD_900129 O9  O9  O 0 1 N N N 40.360 14.091 22.068 -0.234 -4.304 -0.722 GAL 2 O4  polymer 1 1 24 ? ? ? 
PRD_900129 O10 O10 O 0 1 N N N 42.252 11.913 21.482 0.669  -1.640 -1.167 GAL 2 O5  polymer 1 1 25 ? ? ? 
PRD_900129 O11 O11 O 0 1 N N N 41.052 11.160 18.910 0.637  -1.869 -4.032 GAL 2 O6  polymer 1 1 26 ? ? ? 
PRD_900129 C15 C15 C 0 1 N N R 45.156 13.617 20.569 -2.687 1.467  0.552  FUC 3 C1  polymer 1 1 27 ? ? ? 
PRD_900129 C16 C16 C 0 1 N N S 46.341 14.487 20.273 -3.946 0.929  -0.134 FUC 3 C2  polymer 1 1 28 ? ? ? 
PRD_900129 C17 C17 C 0 1 N N R 46.874 14.149 18.838 -3.790 -0.578 -0.361 FUC 3 C3  polymer 1 1 29 ? ? ? 
PRD_900129 C18 C18 C 0 1 N N S 45.792 14.518 17.838 -3.524 -1.261 0.984  FUC 3 C4  polymer 1 1 30 ? ? ? 
PRD_900129 C19 C19 C 0 1 N N S 44.531 13.681 18.176 -2.282 -0.639 1.626  FUC 3 C5  polymer 1 1 31 ? ? ? 
PRD_900129 C20 C20 C 0 1 N N N 43.309 14.016 17.360 -2.044 -1.274 2.998  FUC 3 C6  polymer 1 1 32 ? ? ? 
PRD_900129 O12 O12 O 0 1 N N N 47.331 14.299 21.277 -4.122 1.586  -1.391 FUC 3 O2  polymer 1 1 33 ? ? ? 
PRD_900129 O13 O13 O 0 1 N N N 48.069 14.891 18.614 -4.990 -1.101 -0.935 FUC 3 O3  polymer 1 1 34 ? ? ? 
PRD_900129 O14 O14 O 0 1 N N N 45.553 15.964 17.859 -4.650 -1.076 1.844  FUC 3 O4  polymer 1 1 35 ? ? ? 
PRD_900129 O15 O15 O 0 1 N N N 44.129 13.758 19.579 -2.481 0.768  1.781  FUC 3 O5  polymer 1 1 36 ? ? ? 
PRD_900129 H1  H1  H 0 1 N N N 45.947 8.288  21.884 2.269  2.879  -1.538 NAG 1 H1  polymer 1 1 37 ? ? ? 
PRD_900129 H2  H2  H 0 1 N N N 45.969 10.227 24.238 2.088  1.965  1.370  NAG 1 H2  polymer 1 1 38 ? ? ? 
PRD_900129 H3  H3  H 0 1 N N N 44.263 10.038 21.705 0.890  0.775  -1.175 NAG 1 H3  polymer 1 1 39 ? ? ? 
PRD_900129 H4  H4  H 0 1 N N N 46.530 11.968 22.261 -0.447 2.130  1.214  NAG 1 H4  polymer 1 1 40 ? ? ? 
PRD_900129 H5  H5  H 0 1 N N N 46.565 9.640  20.297 -0.152 3.037  -1.686 NAG 1 H5  polymer 1 1 41 ? ? ? 
PRD_900129 H6  H6  H 0 1 N N N 47.949 11.918 19.941 -2.300 3.655  -0.526 NAG 1 H61 polymer 1 1 42 ? ? ? 
PRD_900129 H7  H7  H 0 1 N N N 48.993 11.205 21.217 -1.338 4.458  0.738  NAG 1 H62 polymer 1 1 43 ? ? ? 
PRD_900129 H8  H8  H 0 1 N N N 41.790 6.686  23.724 5.923  0.417  -0.695 NAG 1 H81 polymer 1 1 44 ? ? ? 
PRD_900129 H9  H9  H 0 1 N N N 43.107 6.524  24.934 6.465  0.544  0.995  NAG 1 H82 polymer 1 1 45 ? ? ? 
PRD_900129 H10 H10 H 0 1 N N N 41.987 7.926  25.008 5.393  -0.789 0.502  NAG 1 H83 polymer 1 1 46 ? ? ? 
PRD_900129 H11 H11 H 0 1 N N N 44.365 8.806  25.049 3.232  0.267  -0.713 NAG 1 HN2 polymer 1 1 47 ? ? ? 
PRD_900129 H12 H12 H 0 1 N Y N 47.722 7.211  22.873 3.476  4.656  -0.494 NAG 1 HO1 polymer 1 1 48 ? ? ? 
PRD_900129 H13 H13 H 0 1 N Y N 49.435 10.319 19.097 -1.982 5.977  -0.989 NAG 1 HO6 polymer 1 1 49 ? ? ? 
PRD_900129 H14 H14 H 0 1 N N N 42.252 10.448 22.965 2.384  -1.093 -0.153 GAL 2 H1  polymer 1 1 50 ? ? ? 
PRD_900129 H15 H15 H 0 1 N N N 42.262 13.421 23.825 0.206  -2.708 1.251  GAL 2 H2  polymer 1 1 51 ? ? ? 
PRD_900129 H16 H16 H 0 1 N N N 40.018 11.324 23.824 2.922  -3.559 0.145  GAL 2 H3  polymer 1 1 52 ? ? ? 
PRD_900129 H17 H17 H 0 1 N N N 38.996 12.567 22.010 1.606  -4.845 -1.494 GAL 2 H4  polymer 1 1 53 ? ? ? 
PRD_900129 H18 H18 H 0 1 N N N 40.517 10.866 21.310 2.275  -2.549 -2.095 GAL 2 H5  polymer 1 1 54 ? ? ? 
PRD_900129 H19 H19 H 0 1 N N N 39.596 12.505 19.559 0.825  -3.891 -3.648 GAL 2 H61 polymer 1 1 55 ? ? ? 
PRD_900129 H20 H20 H 0 1 N N N 41.269 13.155 19.479 -0.605 -3.105 -2.936 GAL 2 H62 polymer 1 1 56 ? ? ? 
PRD_900129 H21 H21 H 0 1 N Y N 41.891 12.165 25.808 1.634  -1.437 2.687  GAL 2 HO2 polymer 1 1 57 ? ? ? 
PRD_900129 H22 H22 H 0 1 N Y N 38.802 13.218 24.391 2.153  -4.774 2.058  GAL 2 HO3 polymer 1 1 58 ? ? ? 
PRD_900129 H23 H23 H 0 1 N Y N 40.181 14.373 21.179 -0.367 -5.083 -0.164 GAL 2 HO4 polymer 1 1 59 ? ? ? 
PRD_900129 H24 H24 H 0 1 N Y N 40.923 11.379 17.995 0.172  -1.949 -4.877 GAL 2 HO6 polymer 1 1 60 ? ? ? 
PRD_900129 H25 H25 H 0 1 N N N 44.764 13.856 21.569 -2.810 2.531  0.754  FUC 3 H1  polymer 1 1 61 ? ? ? 
PRD_900129 H26 H26 H 0 1 N N N 46.013 15.537 20.270 -4.813 1.114  0.499  FUC 3 H2  polymer 1 1 62 ? ? ? 
PRD_900129 H27 H27 H 0 1 N N N 47.071 13.068 18.780 -2.953 -0.760 -1.035 FUC 3 H3  polymer 1 1 63 ? ? ? 
PRD_900129 H28 H28 H 0 1 N N N 46.134 14.226 16.834 -3.357 -2.326 0.824  FUC 3 H4  polymer 1 1 64 ? ? ? 
PRD_900129 H29 H29 H 0 1 N N N 44.784 12.633 17.960 -1.415 -0.815 0.989  FUC 3 H5  polymer 1 1 65 ? ? ? 
PRD_900129 H30 H30 H 0 1 N N N 42.472 13.373 17.671 -1.893 -2.347 2.879  FUC 3 H61 polymer 1 1 66 ? ? ? 
PRD_900129 H31 H31 H 0 1 N N N 43.040 15.071 17.519 -1.159 -0.831 3.455  FUC 3 H62 polymer 1 1 67 ? ? ? 
PRD_900129 H32 H32 H 0 1 N N N 43.523 13.849 16.294 -2.910 -1.097 3.635  FUC 3 H63 polymer 1 1 68 ? ? ? 
PRD_900129 H33 H33 H 0 1 N Y N 48.082 14.850 21.089 -4.222 2.545  -1.323 FUC 3 HO2 polymer 1 1 69 ? ? ? 
PRD_900129 H34 H34 H 0 1 N Y N 48.405 14.697 17.747 -5.223 -0.708 -1.786 FUC 3 HO3 polymer 1 1 70 ? ? ? 
PRD_900129 H35 H35 H 0 1 N Y N 44.875 16.183 17.230 -4.550 -1.484 2.715  FUC 3 HO4 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_900129 C1  C2  SING N N 1  
PRD_900129 C1  O1  SING N N 2  
PRD_900129 C1  O4  SING N N 3  
PRD_900129 C1  H1  SING N N 4  
PRD_900129 C2  C3  SING N N 5  
PRD_900129 C2  N1  SING N N 6  
PRD_900129 C2  H2  SING N N 7  
PRD_900129 C3  C4  SING N N 8  
PRD_900129 C3  O2  SING N N 9  
PRD_900129 C3  H3  SING N N 10 
PRD_900129 C4  C5  SING N N 11 
PRD_900129 C4  O3  SING N N 12 
PRD_900129 C4  H4  SING N N 13 
PRD_900129 C5  C6  SING N N 14 
PRD_900129 C5  O4  SING N N 15 
PRD_900129 C5  H5  SING N N 16 
PRD_900129 C6  O5  SING N N 17 
PRD_900129 C6  H6  SING N N 18 
PRD_900129 C6  H7  SING N N 19 
PRD_900129 C7  C8  SING N N 20 
PRD_900129 C7  N1  SING N N 21 
PRD_900129 C7  O6  DOUB N N 22 
PRD_900129 C8  H8  SING N N 23 
PRD_900129 C8  H9  SING N N 24 
PRD_900129 C8  H10 SING N N 25 
PRD_900129 N1  H11 SING N N 26 
PRD_900129 O1  H12 SING N N 27 
PRD_900129 O5  H13 SING N N 28 
PRD_900129 C9  C10 SING N N 29 
PRD_900129 C9  O10 SING N N 30 
PRD_900129 C9  H14 SING N N 31 
PRD_900129 C10 C11 SING N N 32 
PRD_900129 C10 O7  SING N N 33 
PRD_900129 C10 H15 SING N N 34 
PRD_900129 C11 C12 SING N N 35 
PRD_900129 C11 O8  SING N N 36 
PRD_900129 C11 H16 SING N N 37 
PRD_900129 C12 C13 SING N N 38 
PRD_900129 C12 O9  SING N N 39 
PRD_900129 C12 H17 SING N N 40 
PRD_900129 C13 C14 SING N N 41 
PRD_900129 C13 O10 SING N N 42 
PRD_900129 C13 H18 SING N N 43 
PRD_900129 C14 O11 SING N N 44 
PRD_900129 C14 H19 SING N N 45 
PRD_900129 C14 H20 SING N N 46 
PRD_900129 O7  H21 SING N N 47 
PRD_900129 O8  H22 SING N N 48 
PRD_900129 O9  H23 SING N N 49 
PRD_900129 O11 H24 SING N N 50 
PRD_900129 C15 C16 SING N N 51 
PRD_900129 C15 O15 SING N N 52 
PRD_900129 C15 H25 SING N N 53 
PRD_900129 C16 C17 SING N N 54 
PRD_900129 C16 O12 SING N N 55 
PRD_900129 C16 H26 SING N N 56 
PRD_900129 C17 C18 SING N N 57 
PRD_900129 C17 O13 SING N N 58 
PRD_900129 C17 H27 SING N N 59 
PRD_900129 C18 C19 SING N N 60 
PRD_900129 C18 O14 SING N N 61 
PRD_900129 C18 H28 SING N N 62 
PRD_900129 C19 C20 SING N N 63 
PRD_900129 C19 O15 SING N N 64 
PRD_900129 C19 H29 SING N N 65 
PRD_900129 C20 H30 SING N N 66 
PRD_900129 C20 H31 SING N N 67 
PRD_900129 C20 H32 SING N N 68 
PRD_900129 O12 H33 SING N N 69 
PRD_900129 O13 H34 SING N N 70 
PRD_900129 O14 H35 SING N N 71 
PRD_900129 O2  C9  SING N N 72 
PRD_900129 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_900129 InChI            InChI                1.06  "InChI=1S/C20H35NO15/c1-5-10(25)12(27)14(29)19(32-5)35-16-8(4-23)33-18(31)9(21-6(2)24)17(16)36-20-15(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_900129 InChIKey         InChI                1.06  CFDVGUXRLQWLJX-LPHOMBEVSA-N                                                                                                                                                                                                                 
PRD_900129 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]3O)[C@@H](O)[C@H](O)[C@@H]1O"                                                                                                       
PRD_900129 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]3O)[CH](O)[CH](O)[CH]1O"                                                                                                                              
PRD_900129 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)O)NC(=O)C)O)CO)O)O)O"                                                                                                      
PRD_900129 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C(C(C(C(O1)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)O)O)NC(=O)C)O)CO)O)O)O"                                                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           PRD_900129 
_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~{R},3~{R},4~{R},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-5-[(3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-oxan-3-yl]eth
anamide
;
# 
