data_PRDCC_000468
# 
_chem_comp.id                                    PRD_000468 
_chem_comp.name                                  Allosamidin 
_chem_comp.formula                               "C25 H42 N4 O14" 
_chem_comp.formula_weight                        622.619 
_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_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_000468 C1  C1  C 0 1 N N R 17.151 45.588 20.156 1.162  0.379  -0.831 NAA 1 C1  polymer     1 1 1  ? ? ? 
PRD_000468 C2  C2  C 0 1 N N R 16.473 45.825 18.746 0.354  -0.922 -0.852 NAA 1 C2  polymer     1 1 2  ? ? ? 
PRD_000468 C3  C3  C 0 1 N N S 15.299 46.844 18.816 -1.109 -0.600 -1.170 NAA 1 C3  polymer     1 1 3  ? ? ? 
PRD_000468 C4  C4  C 0 1 N N S 14.363 46.364 19.958 -1.638 0.396  -0.134 NAA 1 C4  polymer     1 1 4  ? ? ? 
PRD_000468 C5  C5  C 0 1 N N R 15.182 46.265 21.293 -0.754 1.646  -0.141 NAA 1 C5  polymer     1 1 5  ? ? ? 
PRD_000468 C6  C6  C 0 1 N N N 14.291 45.879 22.482 -1.240 2.621  0.933  NAA 1 C6  polymer     1 1 6  ? ? ? 
PRD_000468 C7  C7  C 0 1 N N N 17.977 45.624 16.832 1.936  -2.621 -1.592 NAA 1 C7  polymer     1 1 7  ? ? ? 
PRD_000468 C8  C8  C 0 1 N N N 18.995 46.217 15.965 2.491  -3.541 -2.649 NAA 1 C8  polymer     1 1 8  ? ? ? 
PRD_000468 N1  N1  N 0 1 N N N 17.448 46.344 17.841 0.893  -1.816 -1.879 NAA 1 N2  polymer     1 1 9  ? ? ? 
PRD_000468 O1  O1  O 0 1 N N N 15.857 48.142 19.140 -1.199 -0.025 -2.476 NAA 1 O3  polymer     1 1 10 ? ? ? 
PRD_000468 O2  O2  O 0 1 N N N 13.434 47.411 20.212 -2.981 0.760  -0.463 NAA 1 O4  polymer     1 1 11 ? ? ? 
PRD_000468 O3  O3  O 0 1 N N N 16.174 45.245 21.151 0.598  1.272  0.132  NAA 1 O5  polymer     1 1 12 ? ? ? 
PRD_000468 O4  O4  O 0 1 N N N 15.067 45.734 23.650 -0.493 3.836  0.847  NAA 1 O6  polymer     1 1 13 ? ? ? 
PRD_000468 O5  O5  O 0 1 N N N 17.568 44.475 16.601 2.428  -2.604 -0.484 NAA 1 O7  polymer     1 1 14 ? ? ? 
PRD_000468 C9  C9  C 0 1 N N R 12.225 47.189 19.498 -3.975 0.008  0.236  NAA 2 C1  polymer     1 1 15 ? ? ? 
PRD_000468 C10 C10 C 0 1 N N R 11.053 47.723 20.368 -5.358 0.595  -0.055 NAA 2 C2  polymer     1 1 16 ? ? ? 
PRD_000468 C11 C11 C 0 1 N N S 9.719  47.702 19.543 -6.422 -0.252 0.649  NAA 2 C3  polymer     1 1 17 ? ? ? 
PRD_000468 C12 C12 C 0 1 N N S 9.957  48.438 18.201 -6.297 -1.704 0.178  NAA 2 C4  polymer     1 1 18 ? ? ? 
PRD_000468 C13 C13 C 0 1 N N R 11.160 47.691 17.540 -4.877 -2.203 0.460  NAA 2 C5  polymer     1 1 19 ? ? ? 
PRD_000468 C14 C14 C 0 1 N N N 11.503 48.071 16.095 -4.726 -3.633 -0.062 NAA 2 C6  polymer     1 1 20 ? ? ? 
PRD_000468 C15 C15 C 0 1 N N N 10.685 47.368 22.807 -4.971 2.986  -0.323 NAA 2 C7  polymer     1 1 21 ? ? ? 
PRD_000468 C16 C16 C 0 1 N N N 10.443 48.774 22.978 -5.034 4.402  0.189  NAA 2 C8  polymer     1 1 22 ? ? ? 
PRD_000468 N2  N2  N 0 1 N N N 10.953 46.933 21.553 -5.419 1.972  0.443  NAA 2 N2  polymer     1 1 23 ? ? ? 
PRD_000468 O6  O6  O 0 1 N N N 9.303  46.365 19.243 -6.225 -0.189 2.063  NAA 2 O3  polymer     1 1 24 ? ? ? 
PRD_000468 O7  O7  O 0 1 N N N 8.763  48.214 17.450 -7.238 -2.517 0.883  NAA 2 O4  polymer     1 1 25 ? ? ? 
PRD_000468 O8  O8  O 0 1 N N N 12.347 47.966 18.298 -3.936 -1.353 -0.199 NAA 2 O5  polymer     1 1 26 ? ? ? 
PRD_000468 O9  O9  O 0 1 N N N 11.927 49.412 16.046 -3.441 -4.140 0.303  NAA 2 O6  polymer     1 1 27 ? ? ? 
PRD_000468 O10 O10 O 0 1 N N N 10.646 46.592 23.816 -4.516 2.759  -1.424 NAA 2 O7  polymer     1 1 28 ? ? ? 
PRD_000468 C17 C17 C 0 1 N N S 20.881 43.121 21.953 5.715  1.181  0.301  AMI 3 C1  non-polymer 2 2 29 ? ? ? 
PRD_000468 C18 C18 C 0 1 N N R 19.824 43.278 23.073 4.753  1.482  1.485  AMI 3 C2  non-polymer 2 2 30 ? ? ? 
PRD_000468 C19 C19 C 0 1 N N R 18.527 43.618 22.328 3.435  1.919  0.829  AMI 3 C3  non-polymer 2 2 31 ? ? ? 
PRD_000468 C20 C20 C 0 1 N N R 18.995 44.455 21.134 3.385  1.226  -0.540 AMI 3 C4  non-polymer 2 2 32 ? ? ? 
PRD_000468 C21 C21 C 0 1 N N R 20.184 43.618 20.672 4.812  0.773  -0.873 AMI 3 C5  non-polymer 2 2 33 ? ? ? 
PRD_000468 C22 C22 C 0 1 N N N 21.110 44.448 19.772 5.288  1.457  -2.156 AMI 3 C6  non-polymer 2 2 34 ? ? ? 
PRD_000468 C23 C23 C 0 1 N N N 20.444 41.119 22.903 5.546  -0.616 1.651  AMI 3 C7  non-polymer 2 2 35 ? ? ? 
PRD_000468 C24 C24 C 0 1 N N N 19.930 39.134 24.101 4.731  -2.532 2.960  AMI 3 C8  non-polymer 2 2 36 ? ? ? 
PRD_000468 C25 C25 C 0 1 N N N 21.457 38.974 22.220 6.781  -2.735 1.478  AMI 3 C9  non-polymer 2 2 37 ? ? ? 
PRD_000468 N3  N3  N 0 1 N N N 19.739 41.995 23.663 4.596  0.150  2.094  AMI 3 N2  non-polymer 2 2 38 ? ? ? 
PRD_000468 N4  N4  N 0 1 N N N 20.624 39.784 23.047 5.683  -1.932 2.021  AMI 3 N7  non-polymer 2 2 39 ? ? ? 
PRD_000468 O11 O11 O 0 1 N N N 17.700 44.390 23.171 3.418  3.339  0.661  AMI 3 O3  non-polymer 2 2 40 ? ? ? 
PRD_000468 O12 O12 O 0 1 N N N 18.043 44.477 20.073 2.517  0.092  -0.479 AMI 3 O4  non-polymer 2 2 41 ? ? ? 
PRD_000468 O13 O13 O 0 1 N N N 22.063 43.565 19.226 6.574  0.950  -2.518 AMI 3 O6  non-polymer 2 2 42 ? ? ? 
PRD_000468 O14 O14 O 0 1 N N N 21.089 41.709 21.877 6.384  -0.002 0.793  AMI 3 O7  non-polymer 2 2 43 ? ? ? 
PRD_000468 H1  H1  H 0 1 N N N 17.692 46.501 20.444 1.132  0.841  -1.817 NAA 1 H1  polymer     1 1 44 ? ? ? 
PRD_000468 H2  H2  H 0 1 N N N 16.084 44.863 18.382 0.417  -1.405 0.123  NAA 1 H2  polymer     1 1 45 ? ? ? 
PRD_000468 H3  H3  H 0 1 N N N 14.755 46.862 17.860 -1.700 -1.515 -1.132 NAA 1 H3  polymer     1 1 46 ? ? ? 
PRD_000468 H4  H4  H 0 1 N N N 13.886 45.404 19.711 -1.616 -0.061 0.855  NAA 1 H4  polymer     1 1 47 ? ? ? 
PRD_000468 H5  H5  H 0 1 N N N 15.652 47.239 21.494 -0.809 2.125  -1.118 NAA 1 H5  polymer     1 1 48 ? ? ? 
PRD_000468 H6  H6  H 0 1 N N N 13.539 46.666 22.642 -2.298 2.833  0.779  NAA 1 H61 polymer     1 1 49 ? ? ? 
PRD_000468 H7  H7  H 0 1 N N N 13.785 44.927 22.262 -1.099 2.176  1.918  NAA 1 H62 polymer     1 1 50 ? ? ? 
PRD_000468 H8  H8  H 0 1 N N N 19.268 45.501 15.176 2.839  -2.952 -3.498 NAA 1 H81 polymer     1 1 51 ? ? ? 
PRD_000468 H9  H9  H 0 1 N N N 18.597 47.134 15.506 3.324  -4.109 -2.235 NAA 1 H82 polymer     1 1 52 ? ? ? 
PRD_000468 H10 H10 H 0 1 N N N 19.886 46.463 16.561 1.711  -4.228 -2.978 NAA 1 H83 polymer     1 1 53 ? ? ? 
PRD_000468 H11 H11 H 0 1 N N N 17.753 47.289 17.962 0.500  -1.830 -2.766 NAA 1 HN2 polymer     1 1 54 ? ? ? 
PRD_000468 H12 H12 H 0 1 N Y N 15.159 48.784 19.189 -0.874 -0.600 -3.182 NAA 1 HO3 polymer     1 1 55 ? ? ? 
PRD_000468 H13 H13 H 0 1 N Y N 14.504 45.495 24.377 -0.748 4.502  1.500  NAA 1 HO6 polymer     1 1 56 ? ? ? 
PRD_000468 H14 H14 H 0 1 N N N 12.071 46.123 19.276 -3.778 0.053  1.307  NAA 2 H1  polymer     1 1 57 ? ? ? 
PRD_000468 H15 H15 H 0 1 N N N 11.272 48.768 20.634 -5.538 0.587  -1.130 NAA 2 H2  polymer     1 1 58 ? ? ? 
PRD_000468 H16 H16 H 0 1 N N N 8.941  48.233 20.112 -7.413 0.128  0.401  NAA 2 H3  polymer     1 1 59 ? ? ? 
PRD_000468 H17 H17 H 0 1 N N N 10.183 49.503 18.358 -6.497 -1.758 -0.892 NAA 2 H4  polymer     1 1 60 ? ? ? 
PRD_000468 H18 H18 H 0 1 N N N 10.946 46.613 17.571 -4.693 -2.187 1.534  NAA 2 H5  polymer     1 1 61 ? ? ? 
PRD_000468 H19 H19 H 0 1 N N N 12.309 47.419 15.727 -5.502 -4.263 0.373  NAA 2 H61 polymer     1 1 62 ? ? ? 
PRD_000468 H20 H20 H 0 1 N N N 10.612 47.946 15.462 -4.823 -3.636 -1.148 NAA 2 H62 polymer     1 1 63 ? ? ? 
PRD_000468 H21 H21 H 0 1 N N N 10.245 48.986 24.039 -4.113 4.637  0.722  NAA 2 H81 polymer     1 1 64 ? ? ? 
PRD_000468 H22 H22 H 0 1 N N N 11.327 49.341 22.650 -5.154 5.087  -0.650 NAA 2 H82 polymer     1 1 65 ? ? ? 
PRD_000468 H23 H23 H 0 1 N N N 9.572  49.072 22.376 -5.882 4.506  0.867  NAA 2 H83 polymer     1 1 66 ? ? ? 
PRD_000468 H24 H24 H 0 1 N N N 11.097 45.949 21.445 -5.783 2.153  1.324  NAA 2 HN2 polymer     1 1 67 ? ? ? 
PRD_000468 H25 H25 H 0 1 N Y N 8.495  46.389 18.744 -6.865 -0.704 2.573  NAA 2 HO3 polymer     1 1 68 ? ? ? 
PRD_000468 H26 H26 H 0 1 N Y N 8.836  48.641 16.604 -7.214 -3.451 0.634  NAA 2 HO4 polymer     1 1 69 ? ? ? 
PRD_000468 H27 H27 H 0 1 N Y N 12.139 49.645 15.150 -3.276 -5.045 0.004  NAA 2 HO6 polymer     1 1 70 ? ? ? 
PRD_000468 H28 H28 H 0 1 N N N 21.795 43.692 22.171 6.386  2.007  0.063  AMI 3 H1  non-polymer 2 2 71 ? ? ? 
PRD_000468 H29 H29 H 0 1 N N N 20.104 44.071 23.782 5.147  2.228  2.175  AMI 3 H2  non-polymer 2 2 72 ? ? ? 
PRD_000468 H30 H30 H 0 1 N N N 18.030 42.699 21.983 2.590  1.604  1.440  AMI 3 H3  non-polymer 2 2 73 ? ? ? 
PRD_000468 H31 H31 H 0 1 N N N 19.310 45.461 21.449 3.032  1.926  -1.298 AMI 3 H4  non-polymer 2 2 74 ? ? ? 
PRD_000468 H32 H32 H 0 1 N N N 19.816 42.750 20.105 4.837  -0.310 -0.999 AMI 3 H5  non-polymer 2 2 75 ? ? ? 
PRD_000468 H33 H33 H 0 1 N N N 20.528 44.920 18.966 4.579  1.256  -2.960 AMI 3 H61 non-polymer 2 2 76 ? ? ? 
PRD_000468 H34 H34 H 0 1 N N N 21.613 45.226 20.365 5.354  2.532  -1.991 AMI 3 H62 non-polymer 2 2 77 ? ? ? 
PRD_000468 H35 H35 H 0 1 N N N 20.173 38.061 24.094 3.898  -2.964 2.406  AMI 3 H81 non-polymer 2 2 78 ? ? ? 
PRD_000468 H36 H36 H 0 1 N N N 20.233 39.572 25.064 5.230  -3.312 3.534  AMI 3 H82 non-polymer 2 2 79 ? ? ? 
PRD_000468 H37 H37 H 0 1 N N N 18.847 39.266 23.963 4.357  -1.765 3.638  AMI 3 H83 non-polymer 2 2 80 ? ? ? 
PRD_000468 H38 H38 H 0 1 N N N 21.414 37.930 22.565 7.650  -2.650 2.130  AMI 3 H91 non-polymer 2 2 81 ? ? ? 
PRD_000468 H39 H39 H 0 1 N N N 21.106 39.031 21.179 6.472  -3.779 1.417  AMI 3 H92 non-polymer 2 2 82 ? ? ? 
PRD_000468 H40 H40 H 0 1 N N N 22.494 39.336 22.278 7.037  -2.374 0.482  AMI 3 H93 non-polymer 2 2 83 ? ? ? 
PRD_000468 H41 H41 H 0 1 N N N 16.894 44.604 22.715 3.474  3.833  1.490  AMI 3 HO3 non-polymer 2 2 84 ? ? ? 
PRD_000468 H42 H42 H 0 1 N N N 22.655 44.047 18.661 6.939  1.340  -3.324 AMI 3 HO6 non-polymer 2 2 85 ? ? ? 
# 
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_000468 C1  C2  SING N N 1  
PRD_000468 C1  O3  SING N N 2  
PRD_000468 C1  H1  SING N N 3  
PRD_000468 C2  C3  SING N N 4  
PRD_000468 C2  N1  SING N N 5  
PRD_000468 C2  H2  SING N N 6  
PRD_000468 C3  C4  SING N N 7  
PRD_000468 C3  O1  SING N N 8  
PRD_000468 C3  H3  SING N N 9  
PRD_000468 C4  C5  SING N N 10 
PRD_000468 C4  O2  SING N N 11 
PRD_000468 C4  H4  SING N N 12 
PRD_000468 C5  C6  SING N N 13 
PRD_000468 C5  O3  SING N N 14 
PRD_000468 C5  H5  SING N N 15 
PRD_000468 C6  O4  SING N N 16 
PRD_000468 C6  H6  SING N N 17 
PRD_000468 C6  H7  SING N N 18 
PRD_000468 C7  C8  SING N N 19 
PRD_000468 C7  N1  SING N N 20 
PRD_000468 C7  O5  DOUB N N 21 
PRD_000468 C8  H8  SING N N 22 
PRD_000468 C8  H9  SING N N 23 
PRD_000468 C8  H10 SING N N 24 
PRD_000468 N1  H11 SING N N 25 
PRD_000468 O1  H12 SING N N 26 
PRD_000468 O4  H13 SING N N 27 
PRD_000468 C9  C10 SING N N 28 
PRD_000468 C9  O8  SING N N 29 
PRD_000468 C9  H14 SING N N 30 
PRD_000468 C10 C11 SING N N 31 
PRD_000468 C10 N2  SING N N 32 
PRD_000468 C10 H15 SING N N 33 
PRD_000468 C11 C12 SING N N 34 
PRD_000468 C11 O6  SING N N 35 
PRD_000468 C11 H16 SING N N 36 
PRD_000468 C12 C13 SING N N 37 
PRD_000468 C12 O7  SING N N 38 
PRD_000468 C12 H17 SING N N 39 
PRD_000468 C13 C14 SING N N 40 
PRD_000468 C13 O8  SING N N 41 
PRD_000468 C13 H18 SING N N 42 
PRD_000468 C14 O9  SING N N 43 
PRD_000468 C14 H19 SING N N 44 
PRD_000468 C14 H20 SING N N 45 
PRD_000468 C15 C16 SING N N 46 
PRD_000468 C15 N2  SING N N 47 
PRD_000468 C15 O10 DOUB N N 48 
PRD_000468 C16 H21 SING N N 49 
PRD_000468 C16 H22 SING N N 50 
PRD_000468 C16 H23 SING N N 51 
PRD_000468 N2  H24 SING N N 52 
PRD_000468 O6  H25 SING N N 53 
PRD_000468 O7  H26 SING N N 54 
PRD_000468 O9  H27 SING N N 55 
PRD_000468 C17 C18 SING N N 56 
PRD_000468 C17 C21 SING N N 57 
PRD_000468 C17 O14 SING N N 58 
PRD_000468 C17 H28 SING N N 59 
PRD_000468 C18 C19 SING N N 60 
PRD_000468 C18 N3  SING N N 61 
PRD_000468 C18 H29 SING N N 62 
PRD_000468 C19 C20 SING N N 63 
PRD_000468 C19 O11 SING N N 64 
PRD_000468 C19 H30 SING N N 65 
PRD_000468 C20 C21 SING N N 66 
PRD_000468 C20 O12 SING N N 67 
PRD_000468 C20 H31 SING N N 68 
PRD_000468 C21 C22 SING N N 69 
PRD_000468 C21 H32 SING N N 70 
PRD_000468 C22 O13 SING N N 71 
PRD_000468 C22 H33 SING N N 72 
PRD_000468 C22 H34 SING N N 73 
PRD_000468 C23 N3  DOUB N N 74 
PRD_000468 C23 N4  SING N N 75 
PRD_000468 C23 O14 SING N N 76 
PRD_000468 C24 N4  SING N N 77 
PRD_000468 C24 H35 SING N N 78 
PRD_000468 C24 H36 SING N N 79 
PRD_000468 C24 H37 SING N N 80 
PRD_000468 C25 N4  SING N N 81 
PRD_000468 C25 H38 SING N N 82 
PRD_000468 C25 H39 SING N N 83 
PRD_000468 C25 H40 SING N N 84 
PRD_000468 O11 H41 SING N N 85 
PRD_000468 O13 H42 SING N N 86 
PRD_000468 O2  C9  SING N N 87 
PRD_000468 C1  O12 SING N N 88 
# 
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_000468 InChI            InChI                1.06  "InChI=1S/C25H42N4O14/c1-8(33)26-14-17(36)16(35)11(6-31)39-23(14)42-22-12(7-32)40-24(15(19(22)38)27-9(2)34)41-21-10(5-30)20-13(18(21)37)28-25(43-20)29(3)4/h10-24,30-32,35-38H,5-7H2,1-4H3,(H,26,33)(H,27,34)/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19-,20-,21+,22+,23-,24-/m0/s1" 
PRD_000468 InChIKey         InChI                1.06  MDWNFWDBQGOKNZ-XYUDZHFQSA-N                                                                                                                                                                                                                                                       
PRD_000468 SMILES_CANONICAL CACTVS               3.385 "CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H]3NC(C)=O)[C@@H](CO)[C@@H]2O1"                                                                                                                            
PRD_000468 SMILES           CACTVS               3.385 "CN(C)C1=N[CH]2[CH](O)[CH](O[CH]3O[CH](CO)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4NC(C)=O)[CH](O)[CH]3NC(C)=O)[CH](CO)[CH]2O1"                                                                                                                                                     
PRD_000468 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N[C@@H]1[C@@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)NC(=O)C)O[C@@H]3[C@H]([C@H]4[C@@H]([C@H]3O)N=C(O4)N(C)C)CO)CO)CO)O)O"                                                                                                                              
PRD_000468 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)NC(=O)C)OC3C(C4C(C3O)N=C(O4)N(C)C)CO)CO)CO)O)O"                                                                                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           PRD_000468 
_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~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[[(3~{a}~{R},4~{R},5~{R},6~{S},6~{a}~{S})-2-(dimethylamino)-6-(hydroxymethyl)-4-oxidanyl-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-cyclopenta[d][1,3]oxazol-5-yl]oxy]-5-acetamido-2-(hydroxymethyl)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]ethanamide" 
# 
