data_PRDCC_900132
# 
_chem_comp.id                                    PRD_900132 
_chem_comp.name                                  "Blood group A H type 2 antigen, beta anomer" 
_chem_comp.type                                  saccharide 
_chem_comp.formula                               "C28 H48 N2 O20" 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.formula_weight                        732.682 
_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_900132 C1  C1  C 0 1 N N R 15.482 -13.007 11.520 -5.902 -0.759 0.733  NAG 1 C1  polymer 1 1 1  ? ? ? 
PRD_900132 C2  C2  C 0 1 N N R 15.400 -11.566 11.167 -5.663 0.578  0.027  NAG 1 C2  polymer 1 1 2  ? ? ? 
PRD_900132 C3  C3  C 0 1 N N R 14.343 -10.982 11.901 -4.295 0.546  -0.662 NAG 1 C3  polymer 1 1 3  ? ? ? 
PRD_900132 C4  C4  C 0 1 N N S 13.030 -11.508 11.472 -3.217 0.240  0.382  NAG 1 C4  polymer 1 1 4  ? ? ? 
PRD_900132 C5  C5  C 0 1 N N R 13.056 -12.977 11.117 -3.550 -1.084 1.075  NAG 1 C5  polymer 1 1 5  ? ? ? 
PRD_900132 C6  C6  C 0 1 N N N 13.013 -13.168 9.621  -2.510 -1.368 2.161  NAG 1 C6  polymer 1 1 6  ? ? ? 
PRD_900132 C7  C7  C 0 1 N N N 17.815 -10.833 10.601 -7.885 1.347  -0.611 NAG 1 C7  polymer 1 1 7  ? ? ? 
PRD_900132 C8  C8  C 0 1 N N N 19.096 -10.179 11.034 -8.962 1.572  -1.641 NAG 1 C8  polymer 1 1 8  ? ? ? 
PRD_900132 N1  N1  N 0 1 N N N 16.711 -10.916 11.535 -6.710 0.797  -0.974 NAG 1 N2  polymer 1 1 9  ? ? ? 
PRD_900132 O1  O1  O 0 1 N Y N 16.249 -13.649 10.623 -7.151 -0.716 1.425  NAG 1 O1  polymer 1 1 10 ? ? ? 
PRD_900132 O2  O2  O 0 1 N N N 14.385 -9.531  11.760 -4.032 1.816  -1.262 NAG 1 O3  polymer 1 1 11 ? ? ? 
PRD_900132 O3  O3  O 0 1 N N N 12.068 -11.282 12.526 -1.945 0.136  -0.261 NAG 1 O4  polymer 1 1 12 ? ? ? 
PRD_900132 O4  O4  O 0 1 N N N 14.152 -13.676 11.650 -4.847 -0.997 1.668  NAG 1 O5  polymer 1 1 13 ? ? ? 
PRD_900132 O5  O5  O 0 1 N N N 11.890 -12.751 8.963  -2.740 -2.666 2.713  NAG 1 O6  polymer 1 1 14 ? ? ? 
PRD_900132 O6  O6  O 0 1 N N N 17.709 -11.284 9.472  -8.077 1.661  0.545  NAG 1 O7  polymer 1 1 15 ? ? ? 
PRD_900132 C9  C9  C 0 1 N N R 10.993 -10.517 12.059 -0.895 0.833  0.413  GAL 2 C1  polymer 1 1 16 ? ? ? 
PRD_900132 C10 C10 C 0 1 N N R 10.069 -10.144 13.227 0.452  0.446  -0.205 GAL 2 C2  polymer 1 1 17 ? ? ? 
PRD_900132 C11 C11 C 0 1 N N S 9.092  -9.203  12.906 1.566  1.242  0.482  GAL 2 C3  polymer 1 1 18 ? ? ? 
PRD_900132 C12 C12 C 0 1 N N R 9.594  -8.068  12.120 1.271  2.738  0.341  GAL 2 C4  polymer 1 1 19 ? ? ? 
PRD_900132 C13 C13 C 0 1 N N R 10.400 -8.564  10.951 -0.107 3.036  0.937  GAL 2 C5  polymer 1 1 20 ? ? ? 
PRD_900132 C14 C14 C 0 1 N N N 10.988 -7.426  10.138 -0.435 4.518  0.747  GAL 2 C6  polymer 1 1 21 ? ? ? 
PRD_900132 O7  O7  O 0 1 N N N 9.424  -11.361 13.749 0.679  -0.953 -0.017 GAL 2 O2  polymer 1 1 22 ? ? ? 
PRD_900132 O8  O8  O 0 1 N N N 8.432  -8.765  14.181 2.819  0.941  -0.138 GAL 2 O3  polymer 1 1 23 ? ? ? 
PRD_900132 O9  O9  O 0 1 N N N 10.390 -7.199  12.920 1.282  3.099  -1.041 GAL 2 O4  polymer 1 1 24 ? ? ? 
PRD_900132 O10 O10 O 0 1 N N N 11.468 -9.372  11.385 -1.093 2.241  0.275  GAL 2 O5  polymer 1 1 25 ? ? ? 
PRD_900132 O11 O11 O 0 1 N N N 11.504 -7.764  8.882  -1.667 4.822  1.405  GAL 2 O6  polymer 1 1 26 ? ? ? 
PRD_900132 C15 C15 C 0 1 N N R 9.743  -11.547 15.080 1.327  -1.589 -1.120 FUC 3 C1  polymer 1 1 27 ? ? ? 
PRD_900132 C16 C16 C 0 1 N N S 8.821  -12.547 15.704 1.609  -3.053 -0.772 FUC 3 C2  polymer 1 1 28 ? ? ? 
PRD_900132 C17 C17 C 0 1 N N R 8.943  -13.834 15.095 0.281  -3.777 -0.533 FUC 3 C3  polymer 1 1 29 ? ? ? 
PRD_900132 C18 C18 C 0 1 N N S 10.331 -14.311 15.049 -0.597 -3.635 -1.780 FUC 3 C4  polymer 1 1 30 ? ? ? 
PRD_900132 C19 C19 C 0 1 N N S 11.262 -13.251 14.495 -0.794 -2.149 -2.089 FUC 3 C5  polymer 1 1 31 ? ? ? 
PRD_900132 C20 C20 C 0 1 N N N 12.680 -13.732 14.508 -1.620 -1.999 -3.368 FUC 3 C6  polymer 1 1 32 ? ? ? 
PRD_900132 O12 O12 O 0 1 N N N 7.452  -12.095 15.624 2.408  -3.117 0.412  FUC 3 O2  polymer 1 1 33 ? ? ? 
PRD_900132 O13 O13 O 0 1 N N N 8.130  -14.791 15.843 0.530  -5.161 -0.279 FUC 3 O3  polymer 1 1 34 ? ? ? 
PRD_900132 O14 O14 O 0 1 N N N 10.750 -14.656 16.350 0.040  -4.274 -2.888 FUC 3 O4  polymer 1 1 35 ? ? ? 
PRD_900132 O15 O15 O 0 1 N N N 11.136 -12.034 15.179 0.481  -1.529 -2.270 FUC 3 O5  polymer 1 1 36 ? ? ? 
PRD_900132 O16 O16 O 0 1 N N N 6.281  -8.594  13.366 3.952  0.421  1.835  A2G 4 O5  polymer 1 1 37 ? ? ? 
PRD_900132 C21 C21 C 0 1 N N S 7.326  -7.921  14.003 3.956  1.250  0.671  A2G 4 C1  polymer 1 1 38 ? ? ? 
PRD_900132 C22 C22 C 0 1 N N R 6.879  -7.414  15.327 5.236  0.998  -0.130 A2G 4 C2  polymer 1 1 39 ? ? ? 
PRD_900132 N2  N2  N 0 1 N N N 8.027  -6.724  16.004 5.214  1.802  -1.354 A2G 4 N2  polymer 1 1 40 ? ? ? 
PRD_900132 C23 C23 C 0 1 N N R 6.377  -8.466  16.203 5.315  -0.488 -0.495 A2G 4 C3  polymer 1 1 41 ? ? ? 
PRD_900132 O17 O17 O 0 1 N N N 5.903  -7.941  17.433 6.543  -0.747 -1.180 A2G 4 O3  polymer 1 1 42 ? ? ? 
PRD_900132 C24 C24 C 0 1 N N R 5.314  -9.324  15.504 5.258  -1.322 0.788  A2G 4 C4  polymer 1 1 43 ? ? ? 
PRD_900132 O18 O18 O 0 1 N N N 4.082  -8.607  15.436 6.395  -1.024 1.602  A2G 4 O4  polymer 1 1 44 ? ? ? 
PRD_900132 C25 C25 C 0 1 N N R 5.738  -9.754  14.149 3.978  -0.979 1.554  A2G 4 C5  polymer 1 1 45 ? ? ? 
PRD_900132 C26 C26 C 0 1 N N N 4.657  -10.433 13.376 3.943  -1.764 2.867  A2G 4 C6  polymer 1 1 46 ? ? ? 
PRD_900132 O19 O19 O 0 1 N N N 4.975  -10.782 12.053 2.696  -1.535 3.526  A2G 4 O6  polymer 1 1 47 ? ? ? 
PRD_900132 C27 C27 C 0 1 N N N 7.843  -5.397  16.636 5.639  3.081  -1.327 A2G 4 C7  polymer 1 1 48 ? ? ? 
PRD_900132 O20 O20 O 0 1 N N N 6.756  -4.820  16.616 6.038  3.566  -0.289 A2G 4 O7  polymer 1 1 49 ? ? ? 
PRD_900132 C28 C28 C 0 1 N N N 9.023  -4.743  17.302 5.617  3.909  -2.586 A2G 4 C8  polymer 1 1 50 ? ? ? 
PRD_900132 H1  H1  H 0 1 N N N 15.966 -13.067 12.506 -5.922 -1.561 -0.005 NAG 1 H1  polymer 1 1 51 ? ? ? 
PRD_900132 H2  H2  H 0 1 N N N 15.230 -11.458 10.086 -5.683 1.386  0.759  NAG 1 H2  polymer 1 1 52 ? ? ? 
PRD_900132 H3  H3  H 0 1 N N N 14.474 -11.227 12.965 -4.291 -0.229 -1.428 NAG 1 H3  polymer 1 1 53 ? ? ? 
PRD_900132 H4  H4  H 0 1 N N N 12.711 -10.951 10.579 -3.188 1.040  1.122  NAG 1 H4  polymer 1 1 54 ? ? ? 
PRD_900132 H5  H5  H 0 1 N N N 12.135 -13.420 11.523 -3.539 -1.891 0.342  NAG 1 H5  polymer 1 1 55 ? ? ? 
PRD_900132 H6  H6  H 0 1 N N N 13.867 -12.621 9.194  -1.512 -1.328 1.727  NAG 1 H61 polymer 1 1 56 ? ? ? 
PRD_900132 H7  H7  H 0 1 N N N 13.131 -14.244 9.423  -2.594 -0.618 2.948  NAG 1 H62 polymer 1 1 57 ? ? ? 
PRD_900132 H8  H8  H 0 1 N N N 19.818 -10.200 10.204 -8.611 1.230  -2.614 NAG 1 H81 polymer 1 1 58 ? ? ? 
PRD_900132 H9  H9  H 0 1 N N N 18.897 -9.136  11.320 -9.856 1.013  -1.360 NAG 1 H82 polymer 1 1 59 ? ? ? 
PRD_900132 H10 H10 H 0 1 N N N 19.512 -10.722 11.896 -9.200 2.634  -1.692 NAG 1 H83 polymer 1 1 60 ? ? ? 
PRD_900132 H11 H11 H 0 1 N N N 16.821 -10.531 12.451 -6.557 0.546  -1.899 NAG 1 HN2 polymer 1 1 61 ? ? ? 
PRD_900132 H12 H12 H 0 1 N Y N 16.300 -14.570 10.851 -7.368 -1.532 1.896  NAG 1 HO1 polymer 1 1 62 ? ? ? 
PRD_900132 H13 H13 H 0 1 N Y N 13.673 -9.144  12.255 -4.681 2.078  -1.930 NAG 1 HO3 polymer 1 1 63 ? ? ? 
PRD_900132 H14 H14 H 0 1 N Y N 11.984 -12.924 8.034  -2.116 -2.913 3.409  NAG 1 HO6 polymer 1 1 64 ? ? ? 
PRD_900132 H15 H15 H 0 1 N N N 10.402 -11.123 11.356 -0.900 0.566  1.469  GAL 2 H1  polymer 1 1 65 ? ? ? 
PRD_900132 H16 H16 H 0 1 N N N 10.707 -9.735  14.024 0.444  0.675  -1.270 GAL 2 H2  polymer 1 1 66 ? ? ? 
PRD_900132 H17 H17 H 0 1 N N N 8.320  -9.702  12.302 1.607  0.975  1.538  GAL 2 H3  polymer 1 1 67 ? ? ? 
PRD_900132 H18 H18 H 0 1 N N N 8.733  -7.508  11.727 2.030  3.311  0.874  GAL 2 H4  polymer 1 1 68 ? ? ? 
PRD_900132 H19 H19 H 0 1 N N N 9.737  -9.148  10.296 -0.102 2.799  2.001  GAL 2 H5  polymer 1 1 69 ? ? ? 
PRD_900132 H20 H20 H 0 1 N N N 10.195 -6.679  9.985  0.363  5.125  1.174  GAL 2 H61 polymer 1 1 70 ? ? ? 
PRD_900132 H21 H21 H 0 1 N N N 11.803 -6.980  10.726 -0.528 4.736  -0.317 GAL 2 H62 polymer 1 1 71 ? ? ? 
PRD_900132 H22 H22 H 0 1 N Y N 10.701 -6.475  12.389 1.102  4.035  -1.205 GAL 2 HO4 polymer 1 1 72 ? ? ? 
PRD_900132 H23 H23 H 0 1 N Y N 11.845 -6.985  8.459  -1.938 5.747  1.325  GAL 2 HO6 polymer 1 1 73 ? ? ? 
PRD_900132 H24 H24 H 0 1 N N N 9.657  -10.598 15.629 2.267  -1.079 -1.333 FUC 3 H1  polymer 1 1 74 ? ? ? 
PRD_900132 H25 H25 H 0 1 N N N 9.094  -12.636 16.766 2.140  -3.528 -1.597 FUC 3 H2  polymer 1 1 75 ? ? ? 
PRD_900132 H26 H26 H 0 1 N N N 8.560  -13.780 14.065 -0.227 -3.334 0.324  FUC 3 H3  polymer 1 1 76 ? ? ? 
PRD_900132 H27 H27 H 0 1 N N N 10.384 -15.194 14.395 -1.566 -4.101 -1.598 FUC 3 H4  polymer 1 1 77 ? ? ? 
PRD_900132 H28 H28 H 0 1 N N N 10.981 -13.091 13.444 -1.316 -1.671 -1.261 FUC 3 H5  polymer 1 1 78 ? ? ? 
PRD_900132 H29 H29 H 0 1 N N N 13.337 -12.949 14.103 -2.615 -2.416 -3.209 FUC 3 H61 polymer 1 1 79 ? ? ? 
PRD_900132 H30 H30 H 0 1 N N N 12.979 -13.963 15.541 -1.705 -0.943 -3.624 FUC 3 H62 polymer 1 1 80 ? ? ? 
PRD_900132 H31 H31 H 0 1 N N N 12.765 -14.638 13.890 -1.129 -2.532 -4.183 FUC 3 H63 polymer 1 1 81 ? ? ? 
PRD_900132 H32 H32 H 0 1 N Y N 6.881  -12.740 16.024 3.304  -2.771 0.300  FUC 3 HO2 polymer 1 1 82 ? ? ? 
PRD_900132 H33 H33 H 0 1 N Y N 8.205  -15.650 15.445 1.087  -5.325 0.495  FUC 3 HO3 polymer 1 1 83 ? ? ? 
PRD_900132 H34 H34 H 0 1 N Y N 11.648 -14.965 16.322 -0.461 -4.223 -3.713 FUC 3 HO4 polymer 1 1 84 ? ? ? 
PRD_900132 H35 H35 H 0 1 N N N 7.626  -7.057  13.392 3.915  2.298  0.971  A2G 4 H1  polymer 1 1 85 ? ? ? 
PRD_900132 H36 H36 H 0 1 N N N 6.080  -6.676  15.165 6.102  1.271  0.472  A2G 4 H2  polymer 1 1 86 ? ? ? 
PRD_900132 H37 H37 H 0 1 N N N 8.925  -7.164  16.029 4.895  1.415  -2.184 A2G 4 HN2 polymer 1 1 87 ? ? ? 
PRD_900132 H38 H38 H 0 1 N N N 7.220  -9.136  16.426 4.475  -0.751 -1.138 A2G 4 H3  polymer 1 1 88 ? ? ? 
PRD_900132 H39 H39 H 0 1 N Y N 5.584  -8.650  17.979 6.660  -1.671 -1.441 A2G 4 HO3 polymer 1 1 89 ? ? ? 
PRD_900132 H40 H40 H 0 1 N N N 5.165  -10.226 16.116 5.260  -2.382 0.534  A2G 4 H4  polymer 1 1 90 ? ? ? 
PRD_900132 H41 H41 H 0 1 N Y N 3.427  -9.142  15.003 6.424  -1.518 2.433  A2G 4 HO4 polymer 1 1 91 ? ? ? 
PRD_900132 H42 H42 H 0 1 N N N 6.558  -10.477 14.273 3.111  -1.244 0.949  A2G 4 H5  polymer 1 1 92 ? ? ? 
PRD_900132 H43 H43 H 0 1 N N N 4.387  -11.355 13.912 4.052  -2.828 2.657  A2G 4 H61 polymer 1 1 93 ? ? ? 
PRD_900132 H44 H44 H 0 1 N N N 8.721  -3.766  17.707 5.229  3.309  -3.409 A2G 4 H81 polymer 1 1 94 ? ? ? 
PRD_900132 H45 H45 H 0 1 N N N 9.384  -5.384  18.120 4.976  4.779  -2.438 A2G 4 H82 polymer 1 1 95 ? ? ? 
PRD_900132 H46 H46 H 0 1 N N N 9.828  -4.601  16.565 6.628  4.239  -2.822 A2G 4 H83 polymer 1 1 96 ? ? ? 
PRD_900132 H47 H47 H 0 1 N N N 3.789  -9.758  13.347 4.759  -1.435 3.509  A2G 4 H62 polymer 1 1 97 ? ? ? 
PRD_900132 H48 H48 H 0 1 N Y N 4.227  -11.206 11.648 2.604  -2.002 4.367  A2G 4 HO6 polymer 1 1 98 ? ? ? 
# 
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_900132 C1  C2  SING N N 1   
PRD_900132 C1  O1  SING N N 2   
PRD_900132 C1  O4  SING N N 3   
PRD_900132 C1  H1  SING N N 4   
PRD_900132 C2  C3  SING N N 5   
PRD_900132 C2  N1  SING N N 6   
PRD_900132 C2  H2  SING N N 7   
PRD_900132 C3  C4  SING N N 8   
PRD_900132 C3  O2  SING N N 9   
PRD_900132 C3  H3  SING N N 10  
PRD_900132 C4  C5  SING N N 11  
PRD_900132 C4  O3  SING N N 12  
PRD_900132 C4  H4  SING N N 13  
PRD_900132 C5  C6  SING N N 14  
PRD_900132 C5  O4  SING N N 15  
PRD_900132 C5  H5  SING N N 16  
PRD_900132 C6  O5  SING N N 17  
PRD_900132 C6  H6  SING N N 18  
PRD_900132 C6  H7  SING N N 19  
PRD_900132 C7  C8  SING N N 20  
PRD_900132 C7  N1  SING N N 21  
PRD_900132 C7  O6  DOUB N N 22  
PRD_900132 C8  H8  SING N N 23  
PRD_900132 C8  H9  SING N N 24  
PRD_900132 C8  H10 SING N N 25  
PRD_900132 N1  H11 SING N N 26  
PRD_900132 O1  H12 SING N N 27  
PRD_900132 O2  H13 SING N N 28  
PRD_900132 O5  H14 SING N N 29  
PRD_900132 C9  C10 SING N N 30  
PRD_900132 C9  O10 SING N N 31  
PRD_900132 C9  H15 SING N N 32  
PRD_900132 C10 C11 SING N N 33  
PRD_900132 C10 O7  SING N N 34  
PRD_900132 C10 H16 SING N N 35  
PRD_900132 C11 C12 SING N N 36  
PRD_900132 C11 O8  SING N N 37  
PRD_900132 C11 H17 SING N N 38  
PRD_900132 C12 C13 SING N N 39  
PRD_900132 C12 O9  SING N N 40  
PRD_900132 C12 H18 SING N N 41  
PRD_900132 C13 C14 SING N N 42  
PRD_900132 C13 O10 SING N N 43  
PRD_900132 C13 H19 SING N N 44  
PRD_900132 C14 O11 SING N N 45  
PRD_900132 C14 H20 SING N N 46  
PRD_900132 C14 H21 SING N N 47  
PRD_900132 O9  H22 SING N N 48  
PRD_900132 O11 H23 SING N N 49  
PRD_900132 C15 C16 SING N N 50  
PRD_900132 C15 O15 SING N N 51  
PRD_900132 C15 H24 SING N N 52  
PRD_900132 C16 C17 SING N N 53  
PRD_900132 C16 O12 SING N N 54  
PRD_900132 C16 H25 SING N N 55  
PRD_900132 C17 C18 SING N N 56  
PRD_900132 C17 O13 SING N N 57  
PRD_900132 C17 H26 SING N N 58  
PRD_900132 C18 C19 SING N N 59  
PRD_900132 C18 O14 SING N N 60  
PRD_900132 C18 H27 SING N N 61  
PRD_900132 C19 C20 SING N N 62  
PRD_900132 C19 O15 SING N N 63  
PRD_900132 C19 H28 SING N N 64  
PRD_900132 C20 H29 SING N N 65  
PRD_900132 C20 H30 SING N N 66  
PRD_900132 C20 H31 SING N N 67  
PRD_900132 O12 H32 SING N N 68  
PRD_900132 O13 H33 SING N N 69  
PRD_900132 O14 H34 SING N N 70  
PRD_900132 O16 C25 SING N N 71  
PRD_900132 C21 O16 SING N N 72  
PRD_900132 C21 C22 SING N N 73  
PRD_900132 C21 H35 SING N N 74  
PRD_900132 C22 C23 SING N N 75  
PRD_900132 C22 H36 SING N N 76  
PRD_900132 N2  C22 SING N N 77  
PRD_900132 N2  H37 SING N N 78  
PRD_900132 C23 C24 SING N N 79  
PRD_900132 C23 O17 SING N N 80  
PRD_900132 C23 H38 SING N N 81  
PRD_900132 O17 H39 SING N N 82  
PRD_900132 C24 O18 SING N N 83  
PRD_900132 C24 H40 SING N N 84  
PRD_900132 O18 H41 SING N N 85  
PRD_900132 C25 C24 SING N N 86  
PRD_900132 C25 C26 SING N N 87  
PRD_900132 C25 H42 SING N N 88  
PRD_900132 C26 O19 SING N N 89  
PRD_900132 C26 H43 SING N N 90  
PRD_900132 C27 N2  SING N N 91  
PRD_900132 O20 C27 DOUB N N 92  
PRD_900132 C28 C27 SING N N 93  
PRD_900132 C28 H44 SING N N 94  
PRD_900132 C28 H45 SING N N 95  
PRD_900132 C28 H46 SING N N 96  
PRD_900132 C26 H47 SING N N 97  
PRD_900132 O19 H48 SING N N 98  
PRD_900132 O3  C9  SING N N 99  
PRD_900132 O7  C15 SING N N 100 
PRD_900132 O8  C21 SING N N 101 
# 
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_900132 InChI            InChI                1.06  "InChI=1S/C28H48N2O20/c1-7-15(36)20(41)21(42)27(44-7)50-24-23(49-26-14(30-9(3)35)18(39)16(37)10(4-31)46-26)17(38)11(5-32)47-28(24)48-22-12(6-33)45-25(43)13(19(22)40)29-8(2)34/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,22+,23-,24+,25+,26+,27-,28-/m0/s1" 
PRD_900132 InChIKey         InChI                1.06  KLYMNJGDFGXFHU-MZSBSIPJSA-N                                                                                                                                                                                                                                                                                                
PRD_900132 SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H](O)[C@H](O)[C@@H]1O"                                                                                                                                         
PRD_900132 SMILES           CACTVS               3.385 "C[CH]1O[CH](O[CH]2[CH](O[CH](CO)[CH](O)[CH]2O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3NC(C)=O)O[CH]4[CH](O)[CH](NC(C)=O)[CH](O)O[CH]4CO)[CH](O)[CH](O)[CH]1O"                                                                                                                                                                     
PRD_900132 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]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O"                                                                                                                                      
PRD_900132 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(OC(C(C3O)NC(=O)C)O)CO)CO)O)OC4C(C(C(C(O4)CO)O)O)NC(=O)C)O)O)O"                                                                                                                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           PRD_900132 
_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})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido
-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tr
is(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-6-(hydroxymethyl)-2,4-bis(oxidanyl)oxan-3-yl]ethanamide
;
# 
