data_PRDCC_900080
# 
_chem_comp.id                                    PRD_900080 
_chem_comp.name                                  
;2-deoxy-2-(trimethylammonio)-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acety
 lamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose
;
_chem_comp.type                                  saccharide 
_chem_comp.formula                               "C33 H59 N4 O20" 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.formula_weight                        831.836 
_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_900080 C13 C8  C 0 1 N N R -33.511 73.072 43.399 -8.784  -0.242 -0.439 NAG 1 C1  polymer 1 1 1   ? ? ? 
PRD_900080 C23 C3  C 0 1 N N R -33.025 72.144 44.524 -7.780  -1.244 -1.013 NAG 1 C2  polymer 1 1 2   ? ? ? 
PRD_900080 C33 C4  C 0 1 N N R -34.191 71.355 45.114 -6.605  -1.393 -0.041 NAG 1 C3  polymer 1 1 3   ? ? ? 
PRD_900080 C43 C5  C 0 1 N N S -35.340 71.141 44.134 -5.979  -0.015 0.200  NAG 1 C4  polymer 1 1 4   ? ? ? 
PRD_900080 C53 C6  C 0 1 N N R -35.795 72.402 43.429 -7.053  0.939  0.727  NAG 1 C5  polymer 1 1 5   ? ? ? 
PRD_900080 C63 C7  C 0 1 N N N -37.185 72.746 43.946 -6.450  2.333  0.913  NAG 1 C6  polymer 1 1 6   ? ? ? 
PRD_900080 C73 C1  C 0 1 N N N -30.760 71.353 44.184 -9.131  -2.796 -2.318 NAG 1 C7  polymer 1 1 7   ? ? ? 
PRD_900080 C83 C2  C 0 1 N N N -29.815 70.343 43.587 -9.803  -4.132 -2.503 NAG 1 C8  polymer 1 1 8   ? ? ? 
PRD_900080 N23 N1  N 0 1 N N N -32.068 71.189 43.959 -8.433  -2.543 -1.194 NAG 1 N2  polymer 1 1 9   ? ? ? 
PRD_900080 O13 O5  O 0 1 N N N -32.673 74.252 43.362 -9.855  -0.056 -1.366 NAG 1 O1  polymer 1 1 10  ? ? ? 
PRD_900080 O33 O2  O 0 1 N N N -34.700 72.060 46.252 -5.628  -2.271 -0.603 NAG 1 O3  polymer 1 1 11  ? ? ? 
PRD_900080 O43 O6  O 0 1 N N N -34.955 70.223 43.129 -4.927  -0.131 1.160  NAG 1 O4  polymer 1 1 12  ? ? ? 
PRD_900080 O53 O4  O 0 1 N N N -34.868 73.465 43.678 -8.130  1.008  -0.210 NAG 1 O5  polymer 1 1 13  ? ? ? 
PRD_900080 O63 O3  O 0 1 N N N -37.628 74.018 43.377 -7.411  3.190  1.532  NAG 1 O6  polymer 1 1 14  ? ? ? 
PRD_900080 O73 O1  O 0 1 N N N -30.344 72.290 44.849 -9.219  -1.948 -3.181 NAG 1 O7  polymer 1 1 15  ? ? ? 
PRD_900080 C12 C9  C 0 1 N N S -34.570 68.995 43.707 -3.749  0.603  0.822  NAG 2 C1  polymer 1 1 16  ? ? ? 
PRD_900080 C22 C14 C 0 1 N N R -35.754 68.056 43.483 -2.779  0.586  2.006  NAG 2 C2  polymer 1 1 17  ? ? ? 
PRD_900080 C32 C13 C 0 1 N N R -35.356 66.599 43.599 -1.494  1.323  1.615  NAG 2 C3  polymer 1 1 18  ? ? ? 
PRD_900080 C42 C12 C 0 1 N N S -34.090 66.292 42.817 -0.900  0.662  0.367  NAG 2 C4  polymer 1 1 19  ? ? ? 
PRD_900080 C52 C10 C 0 1 N N R -32.963 67.278 43.117 -1.942  0.676  -0.754 NAG 2 C5  polymer 1 1 20  ? ? ? 
PRD_900080 C62 C11 C 0 1 N N N -31.784 67.072 42.169 -1.377  -0.036 -1.985 NAG 2 C6  polymer 1 1 21  ? ? ? 
PRD_900080 C72 C15 C 0 1 N N N -37.913 68.774 44.383 -4.206  0.564  3.981  NAG 2 C7  polymer 1 1 22  ? ? ? 
PRD_900080 C82 C16 C 0 1 N N N -38.781 68.951 45.601 -4.841  1.252  5.162  NAG 2 C8  polymer 1 1 23  ? ? ? 
PRD_900080 N22 N2  N 0 1 N N N -36.688 68.279 44.588 -3.396  1.255  3.154  NAG 2 N2  polymer 1 1 24  ? ? ? 
PRD_900080 O32 O9  O 0 1 N N N -36.433 65.816 43.075 -0.555  1.250  2.690  NAG 2 O3  polymer 1 1 25  ? ? ? 
PRD_900080 O42 O11 O 0 1 N N N -33.680 65.030 43.293 0.260   1.385  -0.049 NAG 2 O4  polymer 1 1 26  ? ? ? 
PRD_900080 O52 O7  O 0 1 N N N -33.400 68.627 42.979 -3.122  0.002  -0.314 NAG 2 O5  polymer 1 1 27  ? ? ? 
PRD_900080 O62 O8  O 0 1 N N N -32.112 67.575 40.854 -2.294  0.094  -3.073 NAG 2 O6  polymer 1 1 28  ? ? ? 
PRD_900080 O72 O10 O 0 1 N N N -38.321 69.079 43.266 -4.422  -0.611 3.776  NAG 2 O7  polymer 1 1 29  ? ? ? 
PRD_900080 C11 C17 C 0 1 N N S -33.859 63.978 42.363 1.363   0.554  -0.416 NAG 3 C1  polymer 1 1 30  ? ? ? 
PRD_900080 C21 C22 C 0 1 N N R -32.968 62.858 42.874 2.464   1.413  -1.044 NAG 3 C2  polymer 1 1 31  ? ? ? 
PRD_900080 C31 C21 C 0 1 N N R -33.157 61.645 41.972 3.666   0.525  -1.379 NAG 3 C3  polymer 1 1 32  ? ? ? 
PRD_900080 C41 C20 C 0 1 N N S -34.631 61.256 41.862 4.136   -0.182 -0.103 NAG 3 C4  polymer 1 1 33  ? ? ? 
PRD_900080 C51 C18 C 0 1 N N R -35.486 62.468 41.482 2.971   -0.979 0.488  NAG 3 C5  polymer 1 1 34  ? ? ? 
PRD_900080 C61 C19 C 0 1 N N N -36.975 62.171 41.552 3.415   -1.640 1.794  NAG 3 C6  polymer 1 1 35  ? ? ? 
PRD_900080 C71 C23 C 0 1 N N N -30.777 63.766 43.660 1.273   3.196  -2.201 NAG 3 C7  polymer 1 1 36  ? ? ? 
PRD_900080 C81 C24 C 0 1 N N N -31.280 63.788 45.073 0.753   3.839  -3.461 NAG 3 C8  polymer 1 1 37  ? ? ? 
PRD_900080 N21 N3  N 0 1 N N N -31.595 63.327 42.687 1.959   2.038  -2.269 NAG 3 N2  polymer 1 1 38  ? ? ? 
PRD_900080 O31 O14 O 0 1 N N N -32.376 60.551 42.477 4.726   1.331  -1.897 NAG 3 O3  polymer 1 1 39  ? ? ? 
PRD_900080 O41 O16 O 0 1 N N N -34.675 60.272 40.837 5.212   -1.068 -0.417 NAG 3 O4  polymer 1 1 40  ? ? ? 
PRD_900080 O51 O12 O 0 1 N N N -35.225 63.553 42.373 1.875   -0.099 0.747  NAG 3 O5  polymer 1 1 41  ? ? ? 
PRD_900080 O61 O13 O 0 1 N N N -37.705 63.284 41.008 2.372   -2.488 2.278  NAG 3 O6  polymer 1 1 42  ? ? ? 
PRD_900080 O71 O15 O 0 1 N N N -29.644 64.139 43.407 1.074   3.721  -1.126 NAG 3 O7  polymer 1 1 43  ? ? ? 
PRD_900080 C1  C25 C 0 1 N N S -35.602 59.198 41.007 6.483   -0.636 0.075  TMX 4 C1  polymer 1 1 44  ? ? ? 
PRD_900080 C2  C26 C 0 1 N N R -35.344 58.193 39.863 7.544   -1.688 -0.260 TMX 4 C2  polymer 1 1 45  ? ? ? 
PRD_900080 N2  N4  N 1 1 N N N -36.609 57.611 39.337 7.216   -2.949 0.419  TMX 4 N2  polymer 1 1 46  ? ? ? 
PRD_900080 C3  C30 C 0 1 N N R -34.291 57.130 40.216 8.912   -1.191 0.217  TMX 4 C3  polymer 1 1 47  ? ? ? 
PRD_900080 O3  O17 O 0 1 N N N -33.322 57.039 39.168 9.919   -2.133 -0.156 TMX 4 O3  polymer 1 1 48  ? ? ? 
PRD_900080 C4  C31 C 0 1 N N S -33.596 57.456 41.527 9.208   0.162  -0.438 TMX 4 C4  polymer 1 1 49  ? ? ? 
PRD_900080 O4  O18 O 0 1 N N N -32.675 56.410 41.840 10.449  0.670  0.055  TMX 4 O4  polymer 1 1 50  ? ? ? 
PRD_900080 C5  C32 C 0 1 N N R -34.662 57.574 42.609 8.083   1.142  -0.097 TMX 4 C5  polymer 1 1 51  ? ? ? 
PRD_900080 O5  O19 O 0 1 N N N -35.574 58.648 42.339 6.834   0.606  -0.539 TMX 4 O5  polymer 1 1 52  ? ? ? 
PRD_900080 C6  C33 C 0 1 N N N -34.024 57.803 43.969 8.340   2.478  -0.796 TMX 4 C6  polymer 1 1 53  ? ? ? 
PRD_900080 O6  O20 O 0 1 N N N -35.058 57.997 44.951 7.355   3.429  -0.386 TMX 4 O6  polymer 1 1 54  ? ? ? 
PRD_900080 C7  C29 C 0 1 N N N -37.456 58.687 38.792 8.290   -3.923 0.187  TMX 4 C7  polymer 1 1 55  ? ? ? 
PRD_900080 C8  C28 C 0 1 N N N -37.406 56.885 40.345 7.076   -2.707 1.861  TMX 4 C8  polymer 1 1 56  ? ? ? 
PRD_900080 C9  C27 C 0 1 N N N -36.319 56.691 38.219 5.953   -3.477 -0.114 TMX 4 C9  polymer 1 1 57  ? ? ? 
PRD_900080 H13 H13 H 0 1 N N N -33.456 72.535 42.441 -9.180  -0.623 0.502  NAG 1 H1  polymer 1 1 58  ? ? ? 
PRD_900080 H5  H5  H 0 1 N N N -32.549 72.744 45.313 -7.414  -0.883 -1.974 NAG 1 H2  polymer 1 1 59  ? ? ? 
PRD_900080 H6  H6  H 0 1 N N N -33.817 70.370 45.429 -6.963  -1.802 0.904  NAG 1 H3  polymer 1 1 60  ? ? ? 
PRD_900080 H8  H8  H 0 1 N N N -36.195 70.734 44.695 -5.577  0.370  -0.737 NAG 1 H4  polymer 1 1 61  ? ? ? 
PRD_900080 H9  H9  H 0 1 N N N -35.858 72.203 42.349 -7.426  0.574  1.684  NAG 1 H5  polymer 1 1 62  ? ? ? 
PRD_900080 H10 H10 H 0 1 N N N -37.156 72.828 45.043 -5.564  2.264  1.546  NAG 1 H61 polymer 1 1 63  ? ? ? 
PRD_900080 H11 H11 H 0 1 N N N -37.889 71.952 43.656 -6.171  2.741  -0.058 NAG 1 H62 polymer 1 1 64  ? ? ? 
PRD_900080 H1  H1  H 0 1 N N N -28.781 70.606 43.853 -10.316 -4.151 -3.465 NAG 1 H81 polymer 1 1 65  ? ? ? 
PRD_900080 H2  H2  H 0 1 N N N -30.051 69.343 43.980 -9.054  -4.923 -2.476 NAG 1 H82 polymer 1 1 66  ? ? ? 
PRD_900080 H3  H3  H 0 1 N N N -29.923 70.342 42.492 -10.527 -4.289 -1.703 NAG 1 H83 polymer 1 1 67  ? ? ? 
PRD_900080 H4  H4  H 0 1 N N N -32.391 70.419 43.408 -8.363  -3.221 -0.503 NAG 1 HN2 polymer 1 1 68  ? ? ? 
PRD_900080 H14 H14 H 0 1 N N N -31.776 73.998 43.178 -10.530 0.569  -1.067 NAG 1 HO1 polymer 1 1 69  ? ? ? 
PRD_900080 H7  H7  H 0 1 N N N -33.998 72.204 46.876 -5.958  -3.160 -0.788 NAG 1 HO3 polymer 1 1 70  ? ? ? 
PRD_900080 H12 H12 H 0 1 N N N -38.495 74.227 43.704 -7.096  4.092  1.681  NAG 1 HO6 polymer 1 1 71  ? ? ? 
PRD_900080 H15 H15 H 0 1 N N N -34.364 69.095 44.783 -4.016  1.633  0.586  NAG 2 H1  polymer 1 1 72  ? ? ? 
PRD_900080 H23 H23 H 0 1 N N N -36.226 68.255 42.510 -2.542  -0.445 2.268  NAG 2 H2  polymer 1 1 73  ? ? ? 
PRD_900080 H21 H21 H 0 1 N N N -35.190 66.356 44.659 -1.723  2.366  1.401  NAG 2 H3  polymer 1 1 74  ? ? ? 
PRD_900080 H20 H20 H 0 1 N N N -34.303 66.275 41.738 -0.624  -0.368 0.596  NAG 2 H4  polymer 1 1 75  ? ? ? 
PRD_900080 H16 H16 H 0 1 N N N -32.615 67.104 44.146 -2.186  1.707  -1.010 NAG 2 H5  polymer 1 1 76  ? ? ? 
PRD_900080 H17 H17 H 0 1 N N N -31.554 65.998 42.101 -0.423  0.415  -2.259 NAG 2 H61 polymer 1 1 77  ? ? ? 
PRD_900080 H18 H18 H 0 1 N N N -30.907 67.611 42.557 -1.229  -1.091 -1.758 NAG 2 H62 polymer 1 1 78  ? ? ? 
PRD_900080 H25 H25 H 0 1 N N N -39.754 69.368 45.301 -5.803  1.669  4.865  NAG 2 H81 polymer 1 1 79  ? ? ? 
PRD_900080 H26 H26 H 0 1 N N N -38.934 67.976 46.087 -4.990  0.531  5.966  NAG 2 H82 polymer 1 1 80  ? ? ? 
PRD_900080 H27 H27 H 0 1 N N N -38.289 69.638 46.305 -4.189  2.054  5.509  NAG 2 H83 polymer 1 1 81  ? ? ? 
PRD_900080 H24 H24 H 0 1 N N N -36.403 68.055 45.520 -3.223  2.195  3.319  NAG 2 HN2 polymer 1 1 82  ? ? ? 
PRD_900080 H22 H22 H 0 1 N N N -37.227 66.004 43.561 -0.870  1.645  3.514  NAG 2 HO3 polymer 1 1 83  ? ? ? 
PRD_900080 H19 H19 H 0 1 N N N -31.374 67.443 40.271 -2.000  -0.335 -3.888 NAG 2 HO6 polymer 1 1 84  ? ? ? 
PRD_900080 H28 H28 H 0 1 N N N -33.543 64.277 41.353 1.031   -0.194 -1.136 NAG 3 H1  polymer 1 1 85  ? ? ? 
PRD_900080 H36 H36 H 0 1 N N N -33.188 62.616 43.924 2.768   2.187  -0.339 NAG 3 H2  polymer 1 1 86  ? ? ? 
PRD_900080 H34 H34 H 0 1 N N N -32.800 61.910 40.966 3.375   -0.217 -2.122 NAG 3 H3  polymer 1 1 87  ? ? ? 
PRD_900080 H33 H33 H 0 1 N N N -34.978 60.846 42.822 4.474   0.560  0.620  NAG 3 H4  polymer 1 1 88  ? ? ? 
PRD_900080 H29 H29 H 0 1 N N N -35.235 62.762 40.452 2.660   -1.747 -0.220 NAG 3 H5  polymer 1 1 89  ? ? ? 
PRD_900080 H30 H30 H 0 1 N N N -37.270 62.014 42.600 4.312   -2.232 1.615  NAG 3 H61 polymer 1 1 90  ? ? ? 
PRD_900080 H31 H31 H 0 1 N N N -37.197 61.265 40.969 3.630   -0.870 2.536  NAG 3 H62 polymer 1 1 91  ? ? ? 
PRD_900080 H38 H38 H 0 1 N N N -30.491 64.169 45.738 1.027   3.227  -4.321 NAG 3 H81 polymer 1 1 92  ? ? ? 
PRD_900080 H39 H39 H 0 1 N N N -32.162 64.442 45.138 -0.332  3.922  -3.406 NAG 3 H82 polymer 1 1 93  ? ? ? 
PRD_900080 H40 H40 H 0 1 N N N -31.557 62.768 45.379 1.189   4.832  -3.569 NAG 3 H83 polymer 1 1 94  ? ? ? 
PRD_900080 H37 H37 H 0 1 N N N -31.233 63.321 41.755 2.118   1.618  -3.128 NAG 3 HN2 polymer 1 1 95  ? ? ? 
PRD_900080 H35 H35 H 0 1 N N N -31.465 60.813 42.538 4.495   1.813  -2.703 NAG 3 HO3 polymer 1 1 96  ? ? ? 
PRD_900080 H32 H32 H 0 1 N N N -38.637 63.103 41.050 2.586   -2.941 3.106  NAG 3 HO6 polymer 1 1 97  ? ? ? 
PRD_900080 H41 H41 H 0 1 N N N -36.611 59.602 40.839 6.429   -0.505 1.155  TMX 4 H1  polymer 1 1 98  ? ? ? 
PRD_900080 H42 H42 H 0 1 N N N -34.910 58.782 39.042 7.570   -1.849 -1.337 TMX 4 H2  polymer 1 1 99  ? ? ? 
PRD_900080 H52 H52 H 0 1 N N N -34.804 56.164 40.327 8.901   -1.077 1.301  TMX 4 H3  polymer 1 1 100 ? ? ? 
PRD_900080 H53 H53 H 0 1 N N N -32.674 56.381 39.391 10.813  -1.882 0.115  TMX 4 HO3 polymer 1 1 101 ? ? ? 
PRD_900080 H54 H54 H 0 1 N N N -33.070 58.417 41.430 9.269   0.038  -1.519 TMX 4 H4  polymer 1 1 102 ? ? ? 
PRD_900080 H55 H55 H 0 1 N N N -32.237 56.608 42.659 10.700  1.526  -0.318 TMX 4 HO4 polymer 1 1 103 ? ? ? 
PRD_900080 H56 H56 H 0 1 N N N -35.218 56.626 42.646 8.050   1.297  0.982  TMX 4 H5  polymer 1 1 104 ? ? ? 
PRD_900080 H57 H57 H 0 1 N N N -33.417 56.928 44.242 9.331   2.844  -0.527 TMX 4 H16 polymer 1 1 105 ? ? ? 
PRD_900080 H58 H58 H 0 1 N N N -33.383 58.696 43.929 8.285   2.340  -1.876 TMX 4 H26 polymer 1 1 106 ? ? ? 
PRD_900080 H59 H59 H 0 1 N N N -34.663 58.141 45.803 7.457   4.301  -0.791 TMX 4 HO6 polymer 1 1 107 ? ? ? 
PRD_900080 H49 H49 H 0 1 N N N -37.701 59.402 39.591 9.148   -3.674 0.813  TMX 4 H17 polymer 1 1 108 ? ? ? 
PRD_900080 H50 H50 H 0 1 N N N -36.915 59.207 37.987 7.935   -4.922 0.439  TMX 4 H27 polymer 1 1 109 ? ? ? 
PRD_900080 H51 H51 H 0 1 N N N -38.384 58.255 38.390 8.586   -3.896 -0.862 TMX 4 H37 polymer 1 1 110 ? ? ? 
PRD_900080 H46 H46 H 0 1 N N N -37.632 57.556 41.187 6.214   -2.065 2.040  TMX 4 H18 polymer 1 1 111 ? ? ? 
PRD_900080 H47 H47 H 0 1 N N N -38.346 56.539 39.890 6.935   -3.657 2.377  TMX 4 H28 polymer 1 1 112 ? ? ? 
PRD_900080 H48 H48 H 0 1 N N N -36.834 56.019 40.710 7.976   -2.219 2.236  TMX 4 H38 polymer 1 1 113 ? ? ? 
PRD_900080 H43 H43 H 0 1 N N N -35.686 55.866 38.577 5.993   -3.486 -1.203 TMX 4 H19 polymer 1 1 114 ? ? ? 
PRD_900080 H44 H44 H 0 1 N N N -37.262 56.285 37.825 5.801   -4.492 0.252  TMX 4 H29 polymer 1 1 115 ? ? ? 
PRD_900080 H45 H45 H 0 1 N N N -35.793 57.237 37.422 5.127   -2.845 0.214  TMX 4 H39 polymer 1 1 116 ? ? ? 
# 
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_900080 C9  N2  SING N N 1   
PRD_900080 C7  N2  SING N N 2   
PRD_900080 O3  C3  SING N N 3   
PRD_900080 N2  C2  SING N N 4   
PRD_900080 N2  C8  SING N N 5   
PRD_900080 C2  C3  SING N N 6   
PRD_900080 C2  C1  SING N N 7   
PRD_900080 C3  C4  SING N N 8   
PRD_900080 O41 C1  SING N N 9   
PRD_900080 O41 C41 SING N N 10  
PRD_900080 O62 C62 SING N N 11  
PRD_900080 C1  O5  SING N N 12  
PRD_900080 O61 C61 SING N N 13  
PRD_900080 C51 C61 SING N N 14  
PRD_900080 C51 C41 SING N N 15  
PRD_900080 C51 O51 SING N N 16  
PRD_900080 C4  O4  SING N N 17  
PRD_900080 C4  C5  SING N N 18  
PRD_900080 C41 C31 SING N N 19  
PRD_900080 C31 O31 SING N N 20  
PRD_900080 C31 C21 SING N N 21  
PRD_900080 C62 C52 SING N N 22  
PRD_900080 O5  C5  SING N N 23  
PRD_900080 C11 O51 SING N N 24  
PRD_900080 C11 C21 SING N N 25  
PRD_900080 C11 O42 SING N N 26  
PRD_900080 C5  C6  SING N N 27  
PRD_900080 N21 C21 SING N N 28  
PRD_900080 N21 C71 SING N N 29  
PRD_900080 C42 C52 SING N N 30  
PRD_900080 C42 O42 SING N N 31  
PRD_900080 C42 C32 SING N N 32  
PRD_900080 O52 C52 SING N N 33  
PRD_900080 O52 C12 SING N N 34  
PRD_900080 O32 C32 SING N N 35  
PRD_900080 O43 C12 SING N N 36  
PRD_900080 O43 C43 SING N N 37  
PRD_900080 O72 C72 DOUB N N 38  
PRD_900080 O13 C13 SING N N 39  
PRD_900080 O63 C63 SING N N 40  
PRD_900080 C13 O53 SING N N 41  
PRD_900080 C13 C23 SING N N 42  
PRD_900080 O71 C71 DOUB N N 43  
PRD_900080 C53 O53 SING N N 44  
PRD_900080 C53 C63 SING N N 45  
PRD_900080 C53 C43 SING N N 46  
PRD_900080 C22 C32 SING N N 47  
PRD_900080 C22 C12 SING N N 48  
PRD_900080 C22 N22 SING N N 49  
PRD_900080 C83 C73 SING N N 50  
PRD_900080 C71 C81 SING N N 51  
PRD_900080 N23 C73 SING N N 52  
PRD_900080 N23 C23 SING N N 53  
PRD_900080 C6  O6  SING N N 54  
PRD_900080 C43 C33 SING N N 55  
PRD_900080 C73 O73 DOUB N N 56  
PRD_900080 C72 N22 SING N N 57  
PRD_900080 C72 C82 SING N N 58  
PRD_900080 C23 C33 SING N N 59  
PRD_900080 C33 O33 SING N N 60  
PRD_900080 C83 H1  SING N N 61  
PRD_900080 C83 H2  SING N N 62  
PRD_900080 C83 H3  SING N N 63  
PRD_900080 N23 H4  SING N N 64  
PRD_900080 C23 H5  SING N N 65  
PRD_900080 C33 H6  SING N N 66  
PRD_900080 O33 H7  SING N N 67  
PRD_900080 C43 H8  SING N N 68  
PRD_900080 C53 H9  SING N N 69  
PRD_900080 C63 H10 SING N N 70  
PRD_900080 C63 H11 SING N N 71  
PRD_900080 O63 H12 SING N N 72  
PRD_900080 C13 H13 SING N N 73  
PRD_900080 O13 H14 SING N N 74  
PRD_900080 C12 H15 SING N N 75  
PRD_900080 C52 H16 SING N N 76  
PRD_900080 C62 H17 SING N N 77  
PRD_900080 C62 H18 SING N N 78  
PRD_900080 O62 H19 SING N N 79  
PRD_900080 C42 H20 SING N N 80  
PRD_900080 C32 H21 SING N N 81  
PRD_900080 O32 H22 SING N N 82  
PRD_900080 C22 H23 SING N N 83  
PRD_900080 N22 H24 SING N N 84  
PRD_900080 C82 H25 SING N N 85  
PRD_900080 C82 H26 SING N N 86  
PRD_900080 C82 H27 SING N N 87  
PRD_900080 C11 H28 SING N N 88  
PRD_900080 C51 H29 SING N N 89  
PRD_900080 C61 H30 SING N N 90  
PRD_900080 C61 H31 SING N N 91  
PRD_900080 O61 H32 SING N N 92  
PRD_900080 C41 H33 SING N N 93  
PRD_900080 C31 H34 SING N N 94  
PRD_900080 O31 H35 SING N N 95  
PRD_900080 C21 H36 SING N N 96  
PRD_900080 N21 H37 SING N N 97  
PRD_900080 C81 H38 SING N N 98  
PRD_900080 C81 H39 SING N N 99  
PRD_900080 C81 H40 SING N N 100 
PRD_900080 C1  H41 SING N N 101 
PRD_900080 C2  H42 SING N N 102 
PRD_900080 C9  H43 SING N N 103 
PRD_900080 C9  H44 SING N N 104 
PRD_900080 C9  H45 SING N N 105 
PRD_900080 C8  H46 SING N N 106 
PRD_900080 C8  H47 SING N N 107 
PRD_900080 C8  H48 SING N N 108 
PRD_900080 C7  H49 SING N N 109 
PRD_900080 C7  H50 SING N N 110 
PRD_900080 C7  H51 SING N N 111 
PRD_900080 C3  H52 SING N N 112 
PRD_900080 O3  H53 SING N N 113 
PRD_900080 C4  H54 SING N N 114 
PRD_900080 O4  H55 SING N N 115 
PRD_900080 C5  H56 SING N N 116 
PRD_900080 C6  H57 SING N N 117 
PRD_900080 C6  H58 SING N N 118 
PRD_900080 O6  H59 SING N N 119 
# 
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_900080 SMILES           ACDLabs              12.01 "C1(OC(C(C(C1NC(=O)C)O)OC2C(C(C(C(CO)O2)OC3OC(C(C(C3NC(C)=O)O)OC4OC(C(C(C4[N+](C)(C)C)O)O)CO)CO)O)NC(C)=O)CO)O"                                                                                                                                                                                                                                               
PRD_900080 InChI            InChI                1.03  
;InChI=1S/C33H58N4O20/c1-11(42)34-18-23(46)27(15(8-39)51-30(18)50)55-31-19(35-12(2)43)24(47)28(16(9-40)53-31)56-32-20(36

-13(3)44)25(48)29(17(10-41)54-32)57-33-21(37(4,5)6)26(49)22(45)14(7-38)52-33/h14-33,38-41,45-50H,7-10H2,1-6H3,(H2-,34,35
 ,36,42,43,44)/p+1/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+/m1/s1
;
PRD_900080 InChIKey         InChI                1.03  WQUCMKJYZLSZGP-NDKNBMRYSA-O                                                                                                                                                                                                                                                                                                                                   
PRD_900080 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]4O[C@H](CO)[C@@H](O)[C@H
 ](O)[C@H]4[N+](C)(C)C)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
;
PRD_900080 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]4O[CH](CO)[CH](O)[CH](O)[CH]4[N+](C)(C)C)
 [CH](O)[CH]3NC(C)=O)[CH](O)[CH]2NC(C)=O)[CH]1O
;
PRD_900080 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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)[N+](C)(C)C)O)NC(=O)C)O)NC(=O)C)O
;
PRD_900080 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)OC4C(C(C(C(O4)CO)O)O)[N+](C)(C)C)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_900080 "SYSTEMATIC NAME" ACDLabs              12.01 
;2-deoxy-2-(trimethylazaniumyl)-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(ace
 tylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose
;
PRD_900080 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 
;[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-ac

etamido-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-2-(hydroxymethyl)-4,6-bis(oxidanyl)oxan-3-yl]oxy-2-(hydroxymethyl

)-4-oxidanyl-oxan-3-yl]oxy-2-(hydroxymethyl)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]-trim
 ethyl-azanium
;
# 
