data_PRDCC_900017
# 
_chem_comp.id                                    PRD_900017 
_chem_comp.name                                  TRIACETYLCHITOTRIOSE 
_chem_comp.type                                  saccharide 
_chem_comp.formula                               "C24 H41 N3 O16" 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.formula_weight                        627.593 
_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_900017 C13  C17 C 0 1 N N R 25.193 6.088  -7.275  6.183  0.343  -0.366 NAG 1 C1  polymer 1 1 1  ? ? ? 
PRD_900017 C23  C18 C 0 1 N N R 24.549 4.835  -7.845  5.306  1.145  0.599  NAG 1 C2  polymer 1 1 2  ? ? ? 
PRD_900017 C33  C21 C 0 1 N N R 25.418 4.189  -8.868  4.153  0.260  1.084  NAG 1 C3  polymer 1 1 3  ? ? ? 
PRD_900017 C43  C22 C 0 1 N N S 25.908 5.157  -9.908  3.369  -0.249 -0.129 NAG 1 C4  polymer 1 1 4  ? ? ? 
PRD_900017 C53  C23 C 0 1 N N R 26.433 6.460  -9.293  4.321  -0.998 -1.066 NAG 1 C5  polymer 1 1 5  ? ? ? 
PRD_900017 C63  C24 C 0 1 N N N 26.750 7.459  -10.368 3.557  -1.457 -2.309 NAG 1 C6  polymer 1 1 6  ? ? ? 
PRD_900017 C73  C19 C 0 1 N N N 23.000 3.563  -6.212  6.835  2.709  1.671  NAG 1 C7  polymer 1 1 7  ? ? ? 
PRD_900017 C83  C20 C 0 1 N N N 22.881 2.603  -5.012  7.660  3.154  2.851  NAG 1 C8  polymer 1 1 8  ? ? ? 
PRD_900017 N23  N3  N 0 1 N N N 24.351 3.899  -6.698  6.108  1.577  1.746  NAG 1 N2  polymer 1 1 9  ? ? ? 
PRD_900017 O13  O11 O 0 1 N N N 24.392 6.683  -6.339  7.228  1.179  -0.867 NAG 1 O1  polymer 1 1 10 ? ? ? 
PRD_900017 O33  O13 O 0 1 N N N 24.676 3.119  -9.507  3.289  1.021  1.929  NAG 1 O3  polymer 1 1 11 ? ? ? 
PRD_900017 O43  O14 O 0 1 N N N 27.022 4.529  -10.639 2.335  -1.134 0.307  NAG 1 O4  polymer 1 1 12 ? ? ? 
PRD_900017 O53  O15 O 0 1 N N N 25.461 7.059  -8.376  5.386  -0.127 -1.455 NAG 1 O5  polymer 1 1 13 ? ? ? 
PRD_900017 O63  O16 O 0 1 N N N 25.534 7.918  -10.954 4.422  -2.237 -3.138 NAG 1 O6  polymer 1 1 14 ? ? ? 
PRD_900017 O73  O12 O 0 1 N N N 22.018 4.019  -6.740  6.825  3.370  0.654  NAG 1 O7  polymer 1 1 15 ? ? ? 
PRD_900017 C12  C9  C 0 1 N N S 26.740 4.341  -11.994 1.076  -0.918 -0.332 NAG 2 C1  polymer 1 1 16 ? ? ? 
PRD_900017 C22  C10 C 0 1 N N R 28.045 4.062  -12.714 0.119  -2.058 0.025  NAG 2 C2  polymer 1 1 17 ? ? ? 
PRD_900017 C32  C13 C 0 1 N N R 27.860 3.576  -14.117 -1.246 -1.788 -0.615 NAG 2 C3  polymer 1 1 18 ? ? ? 
PRD_900017 C42  C14 C 0 1 N N S 26.905 2.428  -14.173 -1.761 -0.426 -0.139 NAG 2 C4  polymer 1 1 19 ? ? ? 
PRD_900017 C52  C15 C 0 1 N N R 25.574 2.827  -13.553 -0.731 0.651  -0.490 NAG 2 C5  polymer 1 1 20 ? ? ? 
PRD_900017 C62  C16 C 0 1 N N N 24.611 1.678  -13.619 -1.210 2.006  0.036  NAG 2 C6  polymer 1 1 21 ? ? ? 
PRD_900017 C72  C11 C 0 1 N N N 29.990 5.489  -11.832 1.549  -4.017 0.254  NAG 2 C7  polymer 1 1 22 ? ? ? 
PRD_900017 C82  C12 C 0 1 N N N 30.791 6.782  -11.875 2.101  -5.320 -0.265 NAG 2 C8  polymer 1 1 23 ? ? ? 
PRD_900017 N22  N2  N 0 1 N N N 28.839 5.317  -12.748 0.655  -3.324 -0.480 NAG 2 N2  polymer 1 1 24 ? ? ? 
PRD_900017 O32  O7  O 0 1 N N N 29.157 3.155  -14.636 -2.167 -2.810 -0.228 NAG 2 O3  polymer 1 1 25 ? ? ? 
PRD_900017 O42  O8  O 0 1 N N N 26.711 2.009  -15.562 -3.000 -0.130 -0.785 NAG 2 O4  polymer 1 1 26 ? ? ? 
PRD_900017 O52  O9  O 0 1 N N N 25.761 3.216  -12.138 0.523  0.323  0.111  NAG 2 O5  polymer 1 1 27 ? ? ? 
PRD_900017 O62  O10 O 0 1 N N N 25.072 0.615  -12.786 -0.295 3.026  -0.371 NAG 2 O6  polymer 1 1 28 ? ? ? 
PRD_900017 O72  O6  O 0 1 N N N 30.283 4.627  -11.075 1.908  -3.593 1.332  NAG 2 O7  polymer 1 1 29 ? ? ? 
PRD_900017 C11  C1  C 0 1 N N S 27.175 0.741  -15.752 -3.987 0.434  0.080  NAG 3 C1  polymer 1 1 30 ? ? ? 
PRD_900017 C21  C2  C 0 1 N N R 26.722 0.210  -17.116 -5.159 0.958  -0.756 NAG 3 C2  polymer 1 1 31 ? ? ? 
PRD_900017 C31  C5  C 0 1 N N R 27.274 -1.141 -17.388 -6.239 1.507  0.182  NAG 3 C3  polymer 1 1 32 ? ? ? 
PRD_900017 C41  C6  C 0 1 N N S 28.771 -1.217 -17.189 -6.666 0.402  1.153  NAG 3 C4  polymer 1 1 33 ? ? ? 
PRD_900017 C51  C7  C 0 1 N N R 29.214 -0.628 -15.846 -5.436 -0.100 1.915  NAG 3 C5  polymer 1 1 34 ? ? ? 
PRD_900017 C61  C8  C 0 1 N N N 30.713 -0.596 -15.783 -5.844 -1.245 2.844  NAG 3 C6  polymer 1 1 35 ? ? ? 
PRD_900017 C71  C3  C 0 1 N N N 24.436 1.196  -17.857 -4.144 1.719  -2.836 NAG 3 C7  polymer 1 1 36 ? ? ? 
PRD_900017 C81  C4  C 0 1 N N N 22.917 1.128  -17.893 -3.661 2.818  -3.748 NAG 3 C8  polymer 1 1 37 ? ? ? 
PRD_900017 N21  N1  N 0 1 N N N 25.221 0.138  -17.149 -4.689 2.026  -1.642 NAG 3 N2  polymer 1 1 38 ? ? ? 
PRD_900017 O31  O2  O 0 1 N N N 26.965 -1.505 -18.757 -7.367 1.931  -0.586 NAG 3 O3  polymer 1 1 39 ? ? ? 
PRD_900017 O41  O3  O 0 1 N N N 29.162 -2.585 -17.231 -7.621 0.924  2.080  NAG 3 O4  polymer 1 1 40 ? ? ? 
PRD_900017 O51  O4  O 0 1 N N N 28.678 0.731  -15.642 -4.459 -0.567 0.983  NAG 3 O5  polymer 1 1 41 ? ? ? 
PRD_900017 O61  O5  O 0 1 N N N 31.230 0.229  -16.805 -4.722 -1.635 3.639  NAG 3 O6  polymer 1 1 42 ? ? ? 
PRD_900017 O71  O1  O 0 1 N N N 24.996 2.084  -18.387 -4.042 0.560  -3.176 NAG 3 O7  polymer 1 1 43 ? ? ? 
PRD_900017 H13  H28 H 0 1 N N N 26.154 5.802  -6.823  6.618  -0.508 0.160  NAG 1 H1  polymer 1 1 44 ? ? ? 
PRD_900017 H23  H30 H 0 1 N N N 23.576 5.092  -8.289  4.904  2.018  0.085  NAG 1 H2  polymer 1 1 45 ? ? ? 
PRD_900017 H33  H35 H 0 1 N N N 26.293 3.760  -8.358  4.554  -0.587 1.641  NAG 1 H3  polymer 1 1 46 ? ? ? 
PRD_900017 H43  H37 H 0 1 N N N 25.089 5.393  -10.604 2.927  0.595  -0.658 NAG 1 H4  polymer 1 1 47 ? ? ? 
PRD_900017 H53  H38 H 0 1 N N N 27.357 6.232  -8.741  4.732  -1.865 -0.549 NAG 1 H5  polymer 1 1 48 ? ? ? 
PRD_900017 H631 H39 H 0 0 N N N 27.374 6.984  -11.139 2.701  -2.061 -2.007 NAG 1 H61 polymer 1 1 49 ? ? ? 
PRD_900017 H632 H40 H 0 0 N N N 27.292 8.310  -9.931  3.210  -0.586 -2.865 NAG 1 H62 polymer 1 1 50 ? ? ? 
PRD_900017 H831 H32 H 0 0 N N N 21.819 2.445  -4.772  7.543  2.440  3.666  NAG 1 H81 polymer 1 1 51 ? ? ? 
PRD_900017 H832 H33 H 0 0 N N N 23.347 1.639  -5.266  8.709  3.207  2.562  NAG 1 H82 polymer 1 1 52 ? ? ? 
PRD_900017 H833 H34 H 0 0 N N N 23.392 3.039  -4.141  7.324  4.138  3.180  NAG 1 H83 polymer 1 1 53 ? ? ? 
PRD_900017 HNN  H31 H 0 1 N N N 25.149 3.493  -6.252  6.115  1.048  2.559  NAG 1 HN2 polymer 1 1 54 ? ? ? 
PRD_900017 HOD  H29 H 0 1 N N N 24.218 6.070  -5.635  7.824  0.735  -1.486 NAG 1 HO1 polymer 1 1 55 ? ? ? 
PRD_900017 HOX  H36 H 0 1 N N N 24.368 2.509  -8.847  3.723  1.380  2.715  NAG 1 HO3 polymer 1 1 56 ? ? ? 
PRD_900017 HO3  H41 H 0 1 N N N 25.729 8.551  -11.635 4.003  -2.563 -3.946 NAG 1 HO6 polymer 1 1 57 ? ? ? 
PRD_900017 H12  H15 H 0 1 N N N 26.295 5.253  -12.419 1.217  -0.887 -1.413 NAG 2 H1  polymer 1 1 58 ? ? ? 
PRD_900017 H22  H16 H 0 1 N N N 28.602 3.302  -12.146 0.009  -2.115 1.108  NAG 2 H2  polymer 1 1 59 ? ? ? 
PRD_900017 H32  H21 H 0 1 N N N 27.468 4.399  -14.732 -1.145 -1.780 -1.700 NAG 2 H3  polymer 1 1 60 ? ? ? 
PRD_900017 H42  H23 H 0 1 N N N 27.322 1.590  -13.596 -1.909 -0.450 0.941  NAG 2 H4  polymer 1 1 61 ? ? ? 
PRD_900017 H52  H24 H 0 1 N N N 25.160 3.677  -14.115 -0.613 0.703  -1.572 NAG 2 H5  polymer 1 1 62 ? ? ? 
PRD_900017 H621 H25 H 0 0 N N N 23.621 2.010  -13.273 -2.199 2.223  -0.367 NAG 2 H61 polymer 1 1 63 ? ? ? 
PRD_900017 H622 H26 H 0 0 N N N 24.536 1.323  -14.657 -1.260 1.976  1.125  NAG 2 H62 polymer 1 1 64 ? ? ? 
PRD_900017 H821 H19 H 0 0 N N N 31.219 6.915  -12.880 3.184  -5.243 -0.360 NAG 2 H81 polymer 1 1 65 ? ? ? 
PRD_900017 H822 H20 H 0 0 N N N 30.130 7.630  -11.643 1.853  -6.122 0.429  NAG 2 H82 polymer 1 1 66 ? ? ? 
PRD_900017 H823 H18 H 0 0 N N N 31.602 6.736  -11.134 1.665  -5.536 -1.241 NAG 2 H83 polymer 1 1 67 ? ? ? 
PRD_900017 HNM  H17 H 0 1 N N N 28.597 6.045  -13.389 0.368  -3.663 -1.342 NAG 2 HN2 polymer 1 1 68 ? ? ? 
PRD_900017 HOW  H22 H 0 1 N N N 29.765 3.884  -14.601 -1.899 -3.701 -0.493 NAG 2 HO3 polymer 1 1 69 ? ? ? 
PRD_900017 HO2  H27 H 0 1 N N N 24.460 -0.111 -12.830 -0.537 3.913  -0.072 NAG 2 HO6 polymer 1 1 70 ? ? ? 
PRD_900017 H11  H1  H 0 1 N N N 26.771 0.071  -14.979 -3.548 1.256  0.645  NAG 3 H1  polymer 1 1 71 ? ? ? 
PRD_900017 H21  H2  H 0 1 N N N 27.065 0.906  -17.896 -5.573 0.145  -1.352 NAG 3 H2  polymer 1 1 72 ? ? ? 
PRD_900017 H31  H7  H 0 1 N N N 26.797 -1.861 -16.706 -5.840 2.352  0.743  NAG 3 H3  polymer 1 1 73 ? ? ? 
PRD_900017 H41  H9  H 0 1 N N N 29.266 -0.658 -17.997 -7.110 -0.422 0.596  NAG 3 H4  polymer 1 1 74 ? ? ? 
PRD_900017 H51  H11 H 0 1 N N N 28.843 -1.283 -15.044 -5.016 0.715  2.504  NAG 3 H5  polymer 1 1 75 ? ? ? 
PRD_900017 H611 H12 H 0 0 N N N 31.103 -1.617 -15.909 -6.653 -0.914 3.495  NAG 3 H61 polymer 1 1 76 ? ? ? 
PRD_900017 H612 H13 H 0 0 N N N 31.027 -0.202 -14.805 -6.181 -2.093 2.249  NAG 3 H62 polymer 1 1 77 ? ? ? 
PRD_900017 H811 H6  H 0 0 N N N 22.525 1.151  -16.866 -4.261 3.714  -3.586 NAG 3 H81 polymer 1 1 78 ? ? ? 
PRD_900017 H812 H4  H 0 0 N N N 22.524 1.988  -18.455 -2.615 3.036  -3.531 NAG 3 H82 polymer 1 1 79 ? ? ? 
PRD_900017 H813 H5  H 0 0 N N N 22.603 0.195  -18.384 -3.758 2.498  -4.785 NAG 3 H83 polymer 1 1 80 ? ? ? 
PRD_900017 HNL  H3  H 0 1 N N N 24.747 -0.618 -16.697 -4.771 2.953  -1.370 NAG 3 HN2 polymer 1 1 81 ? ? ? 
PRD_900017 HOV  H8  H 0 1 N N N 26.026 -1.460 -18.893 -8.094 2.284  -0.054 NAG 3 HO3 polymer 1 1 82 ? ? ? 
PRD_900017 HO4  H10 H 0 1 N N N 30.102 -2.650 -17.107 -7.935 0.277  2.726  NAG 3 HO4 polymer 1 1 83 ? ? ? 
PRD_900017 HO6  H14 H 0 1 N N N 32.179 0.240  -16.754 -4.909 -2.359 4.253  NAG 3 HO6 polymer 1 1 84 ? ? ? 
# 
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_900017 O31 C31  SING N N 1  
PRD_900017 O71 C71  DOUB N N 2  
PRD_900017 C81 C71  SING N N 3  
PRD_900017 C71 N21  SING N N 4  
PRD_900017 C31 C41  SING N N 5  
PRD_900017 C31 C21  SING N N 6  
PRD_900017 O41 C41  SING N N 7  
PRD_900017 C41 C51  SING N N 8  
PRD_900017 N21 C21  SING N N 9  
PRD_900017 C21 C11  SING N N 10 
PRD_900017 O61 C61  SING N N 11 
PRD_900017 C51 C61  SING N N 12 
PRD_900017 C51 O51  SING N N 13 
PRD_900017 C11 O51  SING N N 14 
PRD_900017 C11 O42  SING N N 15 
PRD_900017 O42 C42  SING N N 16 
PRD_900017 O32 C32  SING N N 17 
PRD_900017 C42 C32  SING N N 18 
PRD_900017 C42 C52  SING N N 19 
PRD_900017 C32 C22  SING N N 20 
PRD_900017 C62 C52  SING N N 21 
PRD_900017 C62 O62  SING N N 22 
PRD_900017 C52 O52  SING N N 23 
PRD_900017 N22 C22  SING N N 24 
PRD_900017 N22 C72  SING N N 25 
PRD_900017 C22 C12  SING N N 26 
PRD_900017 O52 C12  SING N N 27 
PRD_900017 C12 O43  SING N N 28 
PRD_900017 C82 C72  SING N N 29 
PRD_900017 C72 O72  DOUB N N 30 
PRD_900017 O63 C63  SING N N 31 
PRD_900017 O43 C43  SING N N 32 
PRD_900017 C63 C53  SING N N 33 
PRD_900017 C43 C53  SING N N 34 
PRD_900017 C43 C33  SING N N 35 
PRD_900017 O33 C33  SING N N 36 
PRD_900017 C53 O53  SING N N 37 
PRD_900017 C33 C23  SING N N 38 
PRD_900017 O53 C13  SING N N 39 
PRD_900017 C23 C13  SING N N 40 
PRD_900017 C23 N23  SING N N 41 
PRD_900017 C13 O13  SING N N 42 
PRD_900017 O73 C73  DOUB N N 43 
PRD_900017 N23 C73  SING N N 44 
PRD_900017 C73 C83  SING N N 45 
PRD_900017 C11 H11  SING N N 46 
PRD_900017 C21 H21  SING N N 47 
PRD_900017 N21 HNL  SING N N 48 
PRD_900017 C81 H812 SING N N 49 
PRD_900017 C81 H813 SING N N 50 
PRD_900017 C81 H811 SING N N 51 
PRD_900017 C31 H31  SING N N 52 
PRD_900017 O31 HOV  SING N N 53 
PRD_900017 C41 H41  SING N N 54 
PRD_900017 O41 HO4  SING N N 55 
PRD_900017 C51 H51  SING N N 56 
PRD_900017 C61 H611 SING N N 57 
PRD_900017 C61 H612 SING N N 58 
PRD_900017 O61 HO6  SING N N 59 
PRD_900017 C12 H12  SING N N 60 
PRD_900017 C22 H22  SING N N 61 
PRD_900017 N22 HNM  SING N N 62 
PRD_900017 C82 H823 SING N N 63 
PRD_900017 C82 H821 SING N N 64 
PRD_900017 C82 H822 SING N N 65 
PRD_900017 C32 H32  SING N N 66 
PRD_900017 O32 HOW  SING N N 67 
PRD_900017 C42 H42  SING N N 68 
PRD_900017 C52 H52  SING N N 69 
PRD_900017 C62 H621 SING N N 70 
PRD_900017 C62 H622 SING N N 71 
PRD_900017 O62 HO2  SING N N 72 
PRD_900017 C13 H13  SING N N 73 
PRD_900017 O13 HOD  SING N N 74 
PRD_900017 C23 H23  SING N N 75 
PRD_900017 N23 HNN  SING N N 76 
PRD_900017 C83 H831 SING N N 77 
PRD_900017 C83 H832 SING N N 78 
PRD_900017 C83 H833 SING N N 79 
PRD_900017 C33 H33  SING N N 80 
PRD_900017 O33 HOX  SING N N 81 
PRD_900017 C43 H43  SING N N 82 
PRD_900017 C53 H53  SING N N 83 
PRD_900017 C63 H631 SING N N 84 
PRD_900017 C63 H632 SING N N 85 
PRD_900017 O63 HO3  SING N N 86 
# 
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_900017 SMILES           ACDLabs              12.01 "C1(OC(C(C(C1NC(=O)C)O)O)CO)OC3C(C(C(OC2C(C(C(O)OC2CO)NC(C)=O)O)OC3CO)NC(=O)C)O"                                                                                                                                                                                                            
PRD_900017 InChI            InChI                1.03  
;InChI=1S/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8

(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13-,14-,15-,16-
 ,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1
;
PRD_900017 InChIKey         InChI                1.03  WZZVUHWLNMNWLW-VFCSDQTKSA-N                                                                                                                                                                                                                                                                 
PRD_900017 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@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O
 )[C@H]2NC(C)=O)[C@@H]1O
;
PRD_900017 SMILES           CACTVS               3.385 
;CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3NC(C)=O)[CH](O)[CH]2NC(C)=O)[CH]
 1O
;
PRD_900017 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 
;CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3
 )CO)O)O)NC(=O)C)O)NC(=O)C)O
;
PRD_900017 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)NC(=O)C)O"                                                                                                                                                                                                          
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
PRD_900017 "SYSTEMATIC NAME" ACDLabs              12.01 
;2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamin
 o)-2-deoxy-beta-D-glucopyranose
;
PRD_900017 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 
;~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})

-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-oxan-2-yl]oxy-6-(hydroxymethy
 l)-2,4-bis(oxidanyl)oxan-3-yl]ethanamide
;
# 
