data_PRDCC_900046
# 
_chem_comp.id                                    PRD_900046 
_chem_comp.name                                  
;(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-beta-D-gal
 actopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose
;
_chem_comp.type                                  saccharide 
_chem_comp.formula                               "C25 H42 N2 O19" 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.formula_weight                        674.603 
_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_900046 CBJ C9  C 0 1 N N R -51.322 -38.773 132.676 5.996  -1.544 0.951  NAG 1 C1   polymer 1 1 1  ? ? ? 
PRD_900046 CBK C7  C 0 1 N N R -50.333 -38.165 131.658 4.817  -1.994 0.084  NAG 1 C2   polymer 1 1 2  ? ? ? 
PRD_900046 CBL C8  C 0 1 N N R -48.917 -38.662 131.990 4.452  -0.869 -0.890 NAG 1 C3   polymer 1 1 3  ? ? ? 
PRD_900046 CBG C12 C 0 1 N N S -48.565 -38.221 133.427 4.136  0.400  -0.092 NAG 1 C4   polymer 1 1 4  ? ? ? 
PRD_900046 CBH C10 C 0 1 N N R -49.607 -38.836 134.392 5.341  0.757  0.782  NAG 1 C5   polymer 1 1 5  ? ? ? 
PRD_900046 CBP C11 C 0 1 N N N -49.299 -38.415 135.835 5.011  1.989  1.627  NAG 1 C6   polymer 1 1 6  ? ? ? 
PRD_900046 CBR C6  C 0 1 N N N -51.312 -37.749 129.340 5.074  -4.409 -0.105 NAG 1 C7   polymer 1 1 7  ? ? ? 
PRD_900046 CBT C5  C 0 1 N N N -51.649 -36.289 129.732 5.461  -5.642 -0.881 NAG 1 C8   polymer 1 1 8  ? ? ? 
PRD_900046 NBN N1  N 0 1 N N N -50.708 -38.560 130.270 5.193  -3.192 -0.670 NAG 1 N2   polymer 1 1 9  ? ? ? 
PRD_900046 OBM O3  O 0 1 N N N -52.656 -38.312 132.397 6.306  -2.566 1.901  NAG 1 O1   polymer 1 1 10 ? ? ? 
PRD_900046 OBO O2  O 0 1 N N N -47.983 -38.116 131.047 3.306  -1.252 -1.653 NAG 1 O3   polymer 1 1 11 ? ? ? 
PRD_900046 O1  O6  O 0 1 N N N -47.240 -38.689 133.805 3.864  1.475  -0.993 NAG 1 O4   polymer 1 1 12 ? ? ? 
PRD_900046 OBI O4  O 0 1 N N N -50.954 -38.391 134.038 5.646  -0.343 1.642  NAG 1 O5   polymer 1 1 13 ? ? ? 
PRD_900046 OBQ O5  O 0 1 N N N -50.270 -38.996 136.711 6.174  2.396  2.350  NAG 1 O6   polymer 1 1 14 ? ? ? 
PRD_900046 OBS O1  O 0 1 N N N -51.590 -38.144 128.206 4.655  -4.513 1.028  NAG 1 O7   polymer 1 1 15 ? ? ? 
PRD_900046 C1  C13 C 0 1 N N S -46.241 -37.631 133.849 2.757  2.292  -0.606 GAL 2 C1   polymer 1 1 16 ? ? ? 
PRD_900046 C2  C14 C 0 1 N N R -44.902 -38.224 134.302 2.723  3.551  -1.476 GAL 2 C2   polymer 1 1 17 ? ? ? 
PRD_900046 C3  C4  C 0 1 N N S -43.843 -37.107 134.341 1.500  4.391  -1.097 GAL 2 C3   polymer 1 1 18 ? ? ? 
PRD_900046 C4  C1  C 0 1 N N R -43.707 -36.495 132.944 0.238  3.539  -1.259 GAL 2 C4   polymer 1 1 19 ? ? ? 
PRD_900046 C5  C2  C 0 1 N N R -45.084 -35.944 132.505 0.368  2.280  -0.397 GAL 2 C5   polymer 1 1 20 ? ? ? 
PRD_900046 C6  C3  C 0 1 N N N -45.008 -35.350 131.084 -0.863 1.394  -0.600 GAL 2 C6   polymer 1 1 21 ? ? ? 
PRD_900046 O2  O8  O 0 1 N N N -45.056 -38.823 135.600 3.912  4.313  -1.260 GAL 2 O2   polymer 1 1 22 ? ? ? 
PRD_900046 O3  O9  O 0 1 N N N -42.577 -37.637 134.770 1.419  5.532  -1.954 GAL 2 O3   polymer 1 1 23 ? ? ? 
PRD_900046 O4  O10 O 0 1 N N N -43.231 -37.490 132.019 0.086  3.165  -2.630 GAL 2 O4   polymer 1 1 24 ? ? ? 
PRD_900046 O5  O7  O 0 1 N N N -46.088 -37.011 132.527 1.541  1.561  -0.781 GAL 2 O5   polymer 1 1 25 ? ? ? 
PRD_900046 O6  O11 O 0 1 N N N -43.846 -34.496 130.896 -0.797 0.277  0.290  GAL 2 O6   polymer 1 1 26 ? ? ? 
PRD_900046 CAJ C16 C 0 1 N N N -45.040 -32.994 129.331 -1.824 -1.637 1.306  SIA 3 C1   polymer 1 1 27 ? ? ? 
PRD_900046 CAA C15 C 0 1 N N R -44.163 -33.098 130.633 -1.962 -0.551 0.270  SIA 3 C2   polymer 1 1 28 ? ? ? 
PRD_900046 CAF C17 C 0 1 N N N -42.819 -32.342 130.452 -2.116 -1.183 -1.115 SIA 3 C3   polymer 1 1 29 ? ? ? 
PRD_900046 CAE C18 C 0 1 N N S -43.016 -30.816 130.505 -3.398 -2.020 -1.146 SIA 3 C4   polymer 1 1 30 ? ? ? 
PRD_900046 CAD C19 C 0 1 N N R -43.691 -30.417 131.830 -4.587 -1.127 -0.780 SIA 3 C5   polymer 1 1 31 ? ? ? 
PRD_900046 CAC C22 C 0 1 N N R -45.048 -31.149 131.922 -4.338 -0.496 0.593  SIA 3 C6   polymer 1 1 32 ? ? ? 
PRD_900046 CAI C23 C 0 1 N N R -45.792 -30.821 133.244 -5.494 0.444  0.939  SIA 3 C7   polymer 1 1 33 ? ? ? 
PRD_900046 CAK C24 C 0 1 N N R -47.069 -31.684 133.373 -5.185 1.169  2.251  SIA 3 C8   polymer 1 1 34 ? ? ? 
PRD_900046 CAL C25 C 0 1 N N N -47.804 -31.347 134.679 -6.340 2.110  2.598  SIA 3 C9   polymer 1 1 35 ? ? ? 
PRD_900046 CAP C20 C 0 1 N N N -43.572 -28.174 132.959 -6.503 -2.171 -1.865 SIA 3 C10  polymer 1 1 36 ? ? ? 
PRD_900046 CAQ C21 C 0 1 N N N -43.869 -26.682 132.783 -7.760 -3.000 -1.818 SIA 3 C11  polymer 1 1 37 ? ? ? 
PRD_900046 NAG N2  N 0 1 N N N -43.890 -28.941 131.887 -5.809 -1.933 -0.734 SIA 3 N5   polymer 1 1 38 ? ? ? 
PRD_900046 OAT O12 O 0 1 N N N -46.233 -32.606 129.442 -0.861 -1.657 2.035  SIA 3 O1A  polymer 1 1 39 ? ? ? 
PRD_900046 OAS O13 O 0 1 N N N -44.490 -33.321 128.255 -2.772 -2.581 1.419  SIA 3 O1B  polymer 1 1 40 ? ? ? 
PRD_900046 OAH O15 O 0 1 N N N -41.742 -30.170 130.356 -3.588 -2.555 -2.458 SIA 3 O4   polymer 1 1 41 ? ? ? 
PRD_900046 OAB O14 O 0 1 N N N -44.858 -32.589 131.833 -3.115 0.242  0.561  SIA 3 O6   polymer 1 1 42 ? ? ? 
PRD_900046 OAO O17 O 0 1 N N N -44.933 -31.062 134.374 -5.658 1.403  -0.107 SIA 3 O7   polymer 1 1 43 ? ? ? 
PRD_900046 OAN O18 O 0 1 N N N -47.942 -31.463 132.256 -5.021 0.211  3.298  SIA 3 O8   polymer 1 1 44 ? ? ? 
PRD_900046 OAM O19 O 0 1 N N N -48.519 -32.499 135.137 -6.002 2.872  3.759  SIA 3 O9   polymer 1 1 45 ? ? ? 
PRD_900046 OAR O16 O 0 1 N N N -43.085 -28.597 134.010 -6.115 -1.717 -2.921 SIA 3 O10  polymer 1 1 46 ? ? ? 
PRD_900046 H13 H13 H 0 1 N N N -51.282 -39.868 132.582 6.864  -1.360 0.318  NAG 1 H1   polymer 1 1 47 ? ? ? 
PRD_900046 H10 H10 H 0 1 N N N -50.358 -37.069 131.749 3.961  -2.218 0.720  NAG 1 H2   polymer 1 1 48 ? ? ? 
PRD_900046 H11 H11 H 0 1 N N N -48.906 -39.761 131.944 5.290  -0.680 -1.560 NAG 1 H3   polymer 1 1 49 ? ? ? 
PRD_900046 H19 H19 H 0 1 N N N -48.617 -37.124 133.491 3.266  0.225  0.541  NAG 1 H4   polymer 1 1 50 ? ? ? 
PRD_900046 H15 H15 H 0 1 N N N -49.547 -39.932 134.322 6.200  0.971  0.147  NAG 1 H5   polymer 1 1 51 ? ? ? 
PRD_900046 H16 H16 H 0 1 N N N -48.295 -38.766 136.114 4.686  2.800  0.975  NAG 1 H61  polymer 1 1 52 ? ? ? 
PRD_900046 H17 H17 H 0 1 N N N -49.340 -37.319 135.915 4.213  1.745  2.329  NAG 1 H62  polymer 1 1 53 ? ? ? 
PRD_900046 H6  H6  H 0 1 N N N -52.122 -35.780 128.879 4.595  -6.012 -1.430 NAG 1 H81  polymer 1 1 54 ? ? ? 
PRD_900046 H7  H7  H 0 1 N N N -52.340 -36.289 130.588 6.257  -5.394 -1.583 NAG 1 H82  polymer 1 1 55 ? ? ? 
PRD_900046 H8  H8  H 0 1 N N N -50.724 -35.761 130.008 5.811  -6.410 -0.192 NAG 1 H83  polymer 1 1 56 ? ? ? 
PRD_900046 H9  H9  H 0 1 N N N -50.502 -39.498 129.991 5.529  -3.109 -1.577 NAG 1 HN2  polymer 1 1 57 ? ? ? 
PRD_900046 H14 H14 H 0 1 N N N -53.260 -38.689 133.026 7.045  -2.349 2.485  NAG 1 HO1  polymer 1 1 58 ? ? ? 
PRD_900046 H12 H12 H 0 1 N N N -47.108 -38.424 131.253 3.433  -2.053 -2.179 NAG 1 HO3  polymer 1 1 59 ? ? ? 
PRD_900046 H18 H18 H 0 1 N N N -50.084 -38.738 137.606 6.038  3.174  2.909  NAG 1 HO6  polymer 1 1 60 ? ? ? 
PRD_900046 H20 H20 H 0 1 N N N -46.548 -36.866 134.577 2.863  2.576  0.441  GAL 2 H1   polymer 1 1 61 ? ? ? 
PRD_900046 H21 H21 H 0 1 N N N -44.586 -38.983 133.571 2.658  3.266  -2.526 GAL 2 H2   polymer 1 1 62 ? ? ? 
PRD_900046 H5  H5  H 0 1 N N N -44.181 -36.326 135.038 1.589  4.718  -0.061 GAL 2 H3   polymer 1 1 63 ? ? ? 
PRD_900046 H1  H1  H 0 1 N N N -42.995 -35.658 132.993 -0.633 4.111  -0.939 GAL 2 H4   polymer 1 1 64 ? ? ? 
PRD_900046 H2  H2  H 0 1 N N N -45.379 -35.146 133.202 0.442  2.564  0.652  GAL 2 H5   polymer 1 1 65 ? ? ? 
PRD_900046 H3  H3  H 0 1 N N N -44.959 -36.176 130.359 -1.764 1.971  -0.393 GAL 2 H61  polymer 1 1 66 ? ? ? 
PRD_900046 H4  H4  H 0 1 N N N -45.915 -34.755 130.902 -0.888 1.037  -1.629 GAL 2 H62  polymer 1 1 67 ? ? ? 
PRD_900046 H22 H22 H 0 1 N N N -45.712 -39.509 135.557 4.727  3.842  -1.480 GAL 2 HO2  polymer 1 1 68 ? ? ? 
PRD_900046 H23 H23 H 0 1 N N N -42.669 -38.015 135.637 2.187  6.118  -1.902 GAL 2 HO3  polymer 1 1 69 ? ? ? 
PRD_900046 H24 H24 H 0 1 N N N -42.386 -37.813 132.308 -0.002 3.915  -3.234 GAL 2 HO4  polymer 1 1 70 ? ? ? 
PRD_900046 H26 H26 H 0 1 N N N -42.130 -32.641 131.256 -2.175 -0.398 -1.870 SIA 3 H31  polymer 1 1 71 ? ? ? 
PRD_900046 H27 H27 H 0 1 N N N -42.386 -32.612 129.478 -1.258 -1.823 -1.321 SIA 3 H32  polymer 1 1 72 ? ? ? 
PRD_900046 H28 H28 H 0 1 N N N -43.679 -30.524 129.677 -3.319 -2.835 -0.427 SIA 3 H4   polymer 1 1 73 ? ? ? 
PRD_900046 H30 H30 H 0 1 N N N -43.054 -30.738 132.668 -4.697 -0.342 -1.528 SIA 3 H5   polymer 1 1 74 ? ? ? 
PRD_900046 H35 H35 H 0 1 N N N -45.676 -30.812 131.084 -4.269 -1.281 1.346  SIA 3 H6   polymer 1 1 75 ? ? ? 
PRD_900046 H36 H36 H 0 1 N N N -46.089 -29.762 133.220 -6.411 -0.133 1.051  SIA 3 H7   polymer 1 1 76 ? ? ? 
PRD_900046 H38 H38 H 0 1 N N N -46.769 -32.742 133.407 -4.267 1.747  2.140  SIA 3 H8   polymer 1 1 77 ? ? ? 
PRD_900046 H40 H40 H 0 1 N N N -47.073 -31.042 135.442 -6.523 2.785  1.761  SIA 3 H91  polymer 1 1 78 ? ? ? 
PRD_900046 H41 H41 H 0 1 N N N -48.512 -30.524 134.499 -7.238 1.525  2.796  SIA 3 H92  polymer 1 1 79 ? ? ? 
PRD_900046 H32 H32 H 0 1 N N N -43.583 -26.140 133.697 -8.618 -2.350 -1.645 SIA 3 H111 polymer 1 1 80 ? ? ? 
PRD_900046 H33 H33 H 0 1 N N N -43.293 -26.292 131.931 -7.886 -3.523 -2.766 SIA 3 H112 polymer 1 1 81 ? ? ? 
PRD_900046 H34 H34 H 0 1 N N N -44.944 -26.542 132.595 -7.686 -3.727 -1.009 SIA 3 H113 polymer 1 1 82 ? ? ? 
PRD_900046 H31 H31 H 0 1 N N N -44.282 -28.489 131.086 -6.120 -2.296 0.110  SIA 3 HN5  polymer 1 1 83 ? ? ? 
PRD_900046 H25 H25 H 0 1 N N N -45.111 -33.231 127.541 -2.639 -3.257 2.097  SIA 3 HOB1 polymer 1 1 84 ? ? ? 
PRD_900046 H29 H29 H 0 1 N N N -41.859 -29.228 130.388 -2.868 -3.126 -2.758 SIA 3 HO4  polymer 1 1 85 ? ? ? 
PRD_900046 H37 H37 H 0 1 N N N -45.399 -30.858 135.176 -4.878 1.954  -0.262 SIA 3 HO7  polymer 1 1 86 ? ? ? 
PRD_900046 H39 H39 H 0 1 N N N -48.720 -32.000 132.351 -5.800 -0.340 3.453  SIA 3 HO8  polymer 1 1 87 ? ? ? 
PRD_900046 H42 H42 H 0 1 N N N -48.973 -32.290 135.945 -6.691 3.491  4.037  SIA 3 HO9  polymer 1 1 88 ? ? ? 
# 
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_900046 C4  C5  SING N N 1  
PRD_900046 C4  O4  SING N N 2  
PRD_900046 C4  C3  SING N N 3  
PRD_900046 C5  O5  SING N N 4  
PRD_900046 C5  C6  SING N N 5  
PRD_900046 C6  O6  SING N N 6  
PRD_900046 C3  C2  SING N N 7  
PRD_900046 C3  O3  SING N N 8  
PRD_900046 CBT CBR SING N N 9  
PRD_900046 CBR OBS DOUB N N 10 
PRD_900046 CBR NBN SING N N 11 
PRD_900046 NBN CBK SING N N 12 
PRD_900046 CBK CBJ SING N N 13 
PRD_900046 CBK CBL SING N N 14 
PRD_900046 CBL OBO SING N N 15 
PRD_900046 CBL CBG SING N N 16 
PRD_900046 CBJ OBM SING N N 17 
PRD_900046 CBJ OBI SING N N 18 
PRD_900046 OBI CBH SING N N 19 
PRD_900046 CBH CBG SING N N 20 
PRD_900046 CBH CBP SING N N 21 
PRD_900046 CBP OBQ SING N N 22 
PRD_900046 CBG O1  SING N N 23 
PRD_900046 O1  C1  SING N N 24 
PRD_900046 C1  O5  SING N N 25 
PRD_900046 C1  C2  SING N N 26 
PRD_900046 C2  O2  SING N N 27 
PRD_900046 O6  CAA SING N N 28 
PRD_900046 CAA CAJ SING N N 29 
PRD_900046 CAA OAB SING N N 30 
PRD_900046 CAA CAF SING N N 31 
PRD_900046 CAJ OAT DOUB N N 32 
PRD_900046 CAJ OAS SING N N 33 
PRD_900046 OAB CAC SING N N 34 
PRD_900046 CAF CAE SING N N 35 
PRD_900046 CAE CAD SING N N 36 
PRD_900046 CAE OAH SING N N 37 
PRD_900046 CAD NAG SING N N 38 
PRD_900046 CAD CAC SING N N 39 
PRD_900046 NAG CAP SING N N 40 
PRD_900046 CAP OAR DOUB N N 41 
PRD_900046 CAP CAQ SING N N 42 
PRD_900046 CAC CAI SING N N 43 
PRD_900046 CAI CAK SING N N 44 
PRD_900046 CAI OAO SING N N 45 
PRD_900046 CAK OAN SING N N 46 
PRD_900046 CAK CAL SING N N 47 
PRD_900046 CAL OAM SING N N 48 
PRD_900046 C4  H1  SING N N 49 
PRD_900046 C5  H2  SING N N 50 
PRD_900046 C6  H3  SING N N 51 
PRD_900046 C6  H4  SING N N 52 
PRD_900046 C3  H5  SING N N 53 
PRD_900046 CBT H6  SING N N 54 
PRD_900046 CBT H7  SING N N 55 
PRD_900046 CBT H8  SING N N 56 
PRD_900046 NBN H9  SING N N 57 
PRD_900046 CBK H10 SING N N 58 
PRD_900046 CBL H11 SING N N 59 
PRD_900046 OBO H12 SING N N 60 
PRD_900046 CBJ H13 SING N N 61 
PRD_900046 OBM H14 SING N N 62 
PRD_900046 CBH H15 SING N N 63 
PRD_900046 CBP H16 SING N N 64 
PRD_900046 CBP H17 SING N N 65 
PRD_900046 OBQ H18 SING N N 66 
PRD_900046 CBG H19 SING N N 67 
PRD_900046 C1  H20 SING N N 68 
PRD_900046 C2  H21 SING N N 69 
PRD_900046 O2  H22 SING N N 70 
PRD_900046 O3  H23 SING N N 71 
PRD_900046 O4  H24 SING N N 72 
PRD_900046 OAS H25 SING N N 73 
PRD_900046 CAF H26 SING N N 74 
PRD_900046 CAF H27 SING N N 75 
PRD_900046 CAE H28 SING N N 76 
PRD_900046 OAH H29 SING N N 77 
PRD_900046 CAD H30 SING N N 78 
PRD_900046 NAG H31 SING N N 79 
PRD_900046 CAQ H32 SING N N 80 
PRD_900046 CAQ H33 SING N N 81 
PRD_900046 CAQ H34 SING N N 82 
PRD_900046 CAC H35 SING N N 83 
PRD_900046 CAI H36 SING N N 84 
PRD_900046 OAO H37 SING N N 85 
PRD_900046 CAK H38 SING N N 86 
PRD_900046 OAN H39 SING N N 87 
PRD_900046 CAL H40 SING N N 88 
PRD_900046 CAL H41 SING N N 89 
PRD_900046 OAM H42 SING N N 90 
# 
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_900046 InChI            InChI                1.06  "InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22+,23-,25+/m0/s1" 
PRD_900046 InChIKey         InChI                1.06  RPSBVJXBTXEJJG-LURNZOHQSA-N                                                                                                                                                                                                                                                                        
PRD_900046 SMILES_CANONICAL CACTVS               3.385 "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O"                                                                                                                                       
PRD_900046 SMILES           CACTVS               3.385 "CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH](CO[C]3(C[CH](O)[CH](NC(C)=O)[CH](O3)[CH](O)[CH](O)CO)C(O)=O)[CH](O)[CH](O)[CH]2O)[CH]1O"                                                                                                                                                             
PRD_900046 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)O)O)O)O"                                                                                                                                   
PRD_900046 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)NC(=O)C)O)CO)O)O)O)O"                                                                                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           PRD_900046 
_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~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[[(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamid

o-2-(hydroxymethyl)-4,6-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-4-oxidanyl-6-[(1~{R},2~{R})-1,
 2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid
;
# 
