data_ABD
# 
_chem_comp.id                                    ABD 
_chem_comp.name                                  "ACARBOSE DERIVED HEXASACCHARIDE" 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C36 H63 N O29" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        973.875 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ABD 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1QHO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
ABD C1L  C1L  C 0 1 N N R 38.597 78.087 38.253 -4.933 -1.621 -7.295 C1L  ABD 1   
ABD O1L  O1L  O 0 1 N Y N 39.153 78.279 39.509 -6.302 -2.008 -7.153 O1L  ABD 2   
ABD C2L  C2L  C 0 1 N N R 37.512 79.178 38.071 -4.858 -0.133 -7.643 C2L  ABD 3   
ABD O2L  O2L  O 0 1 N N N 36.556 78.965 39.092 -5.572 0.112  -8.856 O2L  ABD 4   
ABD C3L  C3L  C 0 1 N N R 36.866 78.957 36.697 -3.388 0.263  -7.824 C3L  ABD 5   
ABD O3L  O3L  O 0 1 N N N 35.859 79.924 36.428 -3.288 1.677  -8.002 O3L  ABD 6   
ABD C4L  C4L  C 0 1 N N S 37.947 79.023 35.619 -2.610 -0.154 -6.572 C4L  ABD 7   
ABD C5L  C5L  C 0 1 N N R 39.072 78.032 35.963 -2.855 -1.640 -6.302 C5L  ABD 8   
ABD O5L  O5L  O 0 1 N N N 39.592 78.330 37.265 -4.244 -1.867 -6.070 O5L  ABD 9   
ABD C6L  C6L  C 0 1 N N N 40.247 78.012 35.004 -2.057 -2.074 -5.071 C6L  ABD 10  
ABD O6L  O6L  O 0 1 N N N 40.777 79.312 34.778 -2.221 -3.478 -4.866 O6L  ABD 11  
ABD O4L  O4L  O 0 1 N N N 37.316 78.593 34.404 -1.214 0.069  -6.779 O4L  ABD 12  
ABD C1K  C1K  C 0 1 N N R 37.513 79.355 33.236 -0.970 1.449  -6.496 C1K  ABD 13  
ABD C2K  C2K  C 0 1 N N R 36.149 79.767 32.671 0.384  1.856  -7.078 C2K  ABD 14  
ABD O2K  O2K  O 0 1 N N N 35.370 80.442 33.639 0.370  1.680  -8.496 O2K  ABD 15  
ABD C3K  C3K  C 0 1 N N R 35.399 78.550 32.131 1.477  0.975  -6.463 C3K  ABD 16  
ABD O3K  O3K  O 0 1 N N N 34.276 79.023 31.388 2.763  1.439  -6.880 O3K  ABD 17  
ABD C4K  C4K  C 0 1 N N S 36.304 77.747 31.211 1.371  1.057  -4.936 C4K  ABD 18  
ABD C5K  C5K  C 0 1 N N R 37.603 77.373 31.941 -0.058 0.711  -4.514 C5K  ABD 19  
ABD O5K  O5K  O 0 1 N N N 38.252 78.625 32.288 -0.969 1.649  -5.084 O5K  ABD 20  
ABD C6K  C6K  C 0 1 N N N 38.600 76.677 31.034 -0.165 0.760  -2.989 C6K  ABD 21  
ABD O6K  O6K  O 0 1 N N N 39.738 76.207 31.772 -1.481 0.368  -2.591 O6K  ABD 22  
ABD O4K  O4K  O 0 1 N N N 35.652 76.524 30.788 2.282  0.129  -4.343 O4K  ABD 23  
ABD C1J  C1J  C 0 1 N N R 35.401 76.406 29.425 3.550  0.785  -4.269 C1J  ABD 24  
ABD C2J  C2J  C 0 1 N N R 33.926 76.121 29.188 4.616  -0.220 -3.830 C2J  ABD 25  
ABD O2J  O2J  O 0 1 N N N 33.145 77.063 29.893 4.705  -1.274 -4.791 O2J  ABD 26  
ABD C3J  C3J  C 0 1 N N S 33.521 74.689 29.544 4.225  -0.800 -2.466 C3J  ABD 27  
ABD O3J  O3J  O 0 1 N N N 32.176 74.499 29.137 5.281  -1.627 -1.975 O3J  ABD 28  
ABD C4J  C4J  C 0 1 N N S 34.445 73.676 28.883 3.981  0.359  -1.493 C4J  ABD 29  
ABD C5J  C5J  C 0 1 N N R 35.874 74.037 29.334 2.962  1.320  -2.109 C5J  ABD 30  
ABD O5J  O5J  O 0 1 N N N 36.195 75.360 28.908 3.477  1.853  -3.327 O5J  ABD 31  
ABD C6J  C6J  C 0 1 N N N 36.969 73.136 28.802 2.685  2.463  -1.130 C6J  ABD 32  
ABD N1J  N1J  N 0 1 N N N 34.129 72.310 29.074 3.459  -0.164 -0.224 N1J  ABD 33  
ABD C1I  C1I  C 0 1 N N S 33.250 71.589 28.222 4.262  0.442  0.845  C1I  ABD 34  
ABD C2I  C2I  C 0 1 N N R 33.653 70.100 28.146 4.775  -0.653 1.781  C2I  ABD 35  
ABD O2I  O2I  O 0 1 N N N 33.665 69.470 29.405 5.604  -1.558 1.048  O2I  ABD 36  
ABD C3I  C3I  C 0 1 N N R 34.997 69.995 27.438 3.580  -1.413 2.365  C3I  ABD 37  
ABD O3I  O3I  O 0 1 N N N 35.595 68.717 27.576 4.034  -2.340 3.353  O3I  ABD 38  
ABD C4I  C4I  C 0 1 N N S 34.742 70.308 25.971 2.625  -0.401 3.009  C4I  ABD 39  
ABD C5I  C5I  C 0 1 N N R 33.877 71.538 25.865 2.273  0.676  1.981  C5I  ABD 40  
ABD O5I  O5I  O 0 1 N N N 33.200 72.120 26.923 3.456  1.363  1.578  O5I  ABD 41  
ABD C6I  C6I  C 0 1 N N N 33.430 71.933 24.489 1.294  1.672  2.605  C6I  ABD 42  
ABD O6I  O6I  O 0 1 N N N 32.421 71.049 24.010 0.903  2.634  1.624  O6I  ABD 43  
ABD O4I  O4I  O 0 1 N N N 35.985 70.564 25.306 1.433  -1.067 3.430  O4I  ABD 44  
ABD C1H  C1H  C 0 1 N N R 36.218 69.878 24.114 1.712  -1.644 4.707  C1H  ABD 45  
ABD C2H  C2H  C 0 1 N N R 37.397 68.914 24.275 0.654  -2.702 5.029  C2H  ABD 46  
ABD O2H  O2H  O 0 1 N N N 37.141 67.942 25.279 0.697  -3.737 4.045  O2H  ABD 47  
ABD C3H  C3H  C 0 1 N N R 38.656 69.666 24.703 -0.729 -2.046 5.022  C3H  ABD 48  
ABD O3H  O3H  O 0 1 N N N 39.773 68.773 24.603 -1.711 -2.984 5.466  O3H  ABD 49  
ABD C4H  C4H  C 0 1 N N S 38.957 70.860 23.779 -0.703 -0.841 5.969  C4H  ABD 50  
ABD C5H  C5H  C 0 1 N N R 37.673 71.665 23.532 0.455  0.077  5.577  C5H  ABD 51  
ABD O5H  O5H  O 0 1 N N N 36.598 70.828 23.121 1.691  -0.623 5.703  O5H  ABD 52  
ABD C6H  C6H  C 0 1 N N N 37.824 72.719 22.439 0.468  1.299  6.497  C6H  ABD 53  
ABD O6H  O6H  O 0 1 N N N 37.991 72.138 21.147 1.509  2.190  6.091  O6H  ABD 54  
ABD O4H  O4H  O 0 1 N N N 39.822 71.616 24.643 -1.936 -0.125 5.868  O4H  ABD 55  
ABD C1G  C1G  C 0 1 N N R 40.661 72.637 24.187 -2.856 -0.758 6.759  C1G  ABD 56  
ABD C2G  C2G  C 0 1 N N R 41.992 72.525 24.954 -4.254 -0.171 6.549  C2G  ABD 57  
ABD O2G  O2G  O 0 1 N N N 42.481 71.202 24.898 -4.679 -0.416 5.207  O2G  ABD 58  
ABD C3G  C3G  C 0 1 N N S 41.866 73.014 26.390 -4.206 1.338  6.804  C3G  ABD 59  
ABD O3G  O3G  O 0 1 N N N 43.171 73.067 26.949 -5.528 1.877  6.759  O3G  ABD 60  
ABD C4G  C4G  C 0 1 N N S 41.213 74.391 26.417 -3.598 1.581  8.190  C4G  ABD 61  
ABD O4G  O4G  O 0 1 N N N 40.974 74.810 27.767 -3.406 2.982  8.391  O4G  ABD 62  
ABD C5G  C5G  C 0 1 N N R 39.846 74.269 25.725 -2.250 0.862  8.277  C5G  ABD 63  
ABD O5G  O5G  O 0 1 N N N 40.079 73.905 24.360 -2.439 -0.541 8.105  O5G  ABD 64  
ABD C6G  C6G  C 0 1 N N N 39.086 75.574 25.692 -1.621 1.126  9.646  C6G  ABD 65  
ABD O6G  O6G  O 0 1 N N N 39.824 76.628 25.096 -0.359 0.461  9.727  O6G  ABD 66  
ABD H1L  H1L  H 0 1 N N N 38.189 77.053 38.157 -4.473 -2.204 -8.093 H1L  ABD 67  
ABD HO1L HO1L H 0 0 N N N 39.818 77.610 39.620 -6.305 -2.949 -6.934 HO1L ABD 68  
ABD H2L  H2L  H 0 1 N N N 37.922 80.212 38.129 -5.297 0.452  -6.836 H2L  ABD 69  
ABD HO2L HO2L H 0 0 N N N 35.890 79.633 38.980 -6.489 -0.150 -8.698 HO2L ABD 70  
ABD H3L  H3L  H 0 1 N N N 36.379 77.953 36.696 -2.977 -0.245 -8.697 H3L  ABD 71  
ABD HO3L HO3L H 0 0 N N N 35.459 79.787 35.577 -3.791 1.895  -8.799 HO3L ABD 72  
ABD H4L  H4L  H 0 1 N N N 38.378 80.047 35.533 -2.950 0.432  -5.718 H4L  ABD 73  
ABD H5L  H5L  H 0 1 N N N 38.587 77.030 35.900 -2.532 -2.221 -7.166 H5L  ABD 74  
ABD H6L1 1H6L H 0 0 N N N 41.039 77.308 35.350 -1.001 -1.850 -5.225 H6L1 ABD 75  
ABD H6L2 2H6L H 0 0 N N N 39.975 77.514 34.043 -2.418 -1.534 -4.195 H6L2 ABD 76  
ABD HO6L HO6L H 0 0 N N N 41.512 79.299 34.177 -1.704 -3.710 -4.083 HO6L ABD 77  
ABD H1K  H1K  H 0 1 N N N 38.097 80.271 33.483 -1.756 2.055  -6.947 H1K  ABD 78  
ABD H2K  H2K  H 0 1 N N N 36.331 80.474 31.828 0.583  2.902  -6.843 H2K  ABD 79  
ABD HO2K HO2K H 0 0 N N N 34.524 80.697 33.288 -0.329 2.251  -8.842 HO2K ABD 80  
ABD H3K  H3K  H 0 1 N N N 35.072 77.896 32.973 1.339  -0.056 -6.784 H3K  ABD 81  
ABD HO3K HO3K H 0 0 N N N 33.809 78.266 31.052 2.786  1.370  -7.844 HO3K ABD 82  
ABD H4K  H4K  H 0 1 N N N 36.529 78.378 30.320 1.615  2.067  -4.607 H4K  ABD 83  
ABD H5K  H5K  H 0 1 N N N 37.337 76.709 32.796 -0.304 -0.291 -4.863 H5K  ABD 84  
ABD H6K1 1H6K H 0 0 N N N 38.120 75.854 30.454 0.564  0.079  -2.551 H6K1 ABD 85  
ABD H6K2 2H6K H 0 0 N N N 38.905 77.330 30.184 0.030  1.775  -2.643 H6K2 ABD 86  
ABD HO6K HO6K H 0 0 N N N 40.362 75.771 31.204 -1.506 0.412  -1.626 HO6K ABD 87  
ABD H1J  H1J  H 0 1 N N N 35.657 77.359 28.907 3.810  1.183  -5.250 H1J  ABD 88  
ABD H2J  H2J  H 0 1 N N N 33.738 76.221 28.093 5.580  0.281  -3.749 H2J  ABD 89  
ABD HO2J HO2J H 0 0 N N N 32.223 76.885 29.745 4.946  -0.864 -5.633 HO2J ABD 90  
ABD H3J  H3J  H 0 1 N N N 33.609 74.531 30.644 3.314  -1.391 -2.567 H3J  ABD 91  
ABD HO3J HO3J H 0 0 N N N 31.924 73.609 29.358 5.407  -2.333 -2.623 HO3J ABD 92  
ABD H4J  H4J  H 0 1 N N N 34.321 73.760 27.778 4.918  0.886  -1.312 H4J  ABD 93  
ABD H5J  H5J  H 0 1 N N N 35.849 73.921 30.442 2.035  0.784  -2.311 H5J  ABD 94  
ABD H6J1 1H6J H 0 0 N N N 38.002 73.397 29.128 2.044  3.204  -1.608 H6J1 ABD 95  
ABD H6J2 2H6J H 0 0 N N N 36.745 72.072 29.053 2.188  2.070  -0.243 H6J2 ABD 96  
ABD H6J3 3H6J H 0 0 N N N 36.919 73.089 27.689 3.627  2.931  -0.842 H6J3 ABD 97  
ABD HN1J HN1J H 0 0 N N N 33.779 72.209 30.027 2.522  0.197  -0.125 HN1J ABD 98  
ABD H1I  H1I  H 0 1 N N N 32.234 71.683 28.672 5.109  0.971  0.407  H1I  ABD 99  
ABD H2I  H2I  H 0 1 N N N 32.880 69.551 27.559 5.352  -0.203 2.589  H2I  ABD 100 
ABD HO2I HO2I H 0 0 N N N 33.912 68.554 29.358 5.900  -2.234 1.673  HO2I ABD 101 
ABD H3I  H3I  H 0 1 N N N 35.716 70.712 27.897 3.063  -1.949 1.570  H3I  ABD 102 
ABD HO3I HO3I H 0 0 N N N 36.433 68.651 27.134 4.630  -2.956 2.906  HO3I ABD 103 
ABD H4I  H4I  H 0 1 N N N 34.232 69.437 25.496 3.109  0.059  3.870  H4I  ABD 104 
ABD H5I  H5I  H 0 1 N N N 34.776 72.095 26.214 1.811  0.210  1.111  H5I  ABD 105 
ABD H6I1 1H6I H 0 0 N N N 33.097 72.996 24.453 0.413  1.139  2.963  H6I1 ABD 106 
ABD H6I2 2H6I H 0 0 N N N 34.288 72.001 23.780 1.776  2.180  3.441  H6I2 ABD 107 
ABD HO6I HO6I H 0 0 N N N 32.137 71.299 23.138 0.288  3.241  2.058  HO6I ABD 108 
ABD H1H  H1H  H 0 1 N N N 35.295 69.317 23.834 2.697  -2.111 4.687  H1H  ABD 109 
ABD H2H  H2H  H 0 1 N N N 37.538 68.422 23.284 0.851  -3.127 6.014  H2H  ABD 110 
ABD HO2H HO2H H 0 0 N N N 37.872 67.344 25.378 1.583  -4.122 4.083  HO2H ABD 111 
ABD H3H  H3H  H 0 1 N N N 38.491 70.037 25.741 -0.971 -1.713 4.013  H3H  ABD 112 
ABD HO3H HO3H H 0 0 N N N 40.555 69.240 24.869 -1.692 -3.724 4.844  HO3H ABD 113 
ABD H4H  H4H  H 0 1 N N N 39.370 70.595 22.777 -0.565 -1.185 6.994  H4H  ABD 114 
ABD H5H  H5H  H 0 1 N N N 37.464 72.154 24.511 0.327  0.401  4.545  H5H  ABD 115 
ABD H6H1 1H6H H 0 0 N N N 36.970 73.436 22.450 -0.492 1.811  6.435  H6H1 ABD 116 
ABD H6H2 2H6H H 0 0 N N N 38.653 73.426 22.673 0.643  0.979  7.524  H6H2 ABD 117 
ABD HO6H HO6H H 0 0 N N N 38.085 72.794 20.466 1.482  2.945  6.695  HO6H ABD 118 
ABD H1G  H1G  H 0 1 N N N 40.834 72.522 23.091 -2.879 -1.829 6.555  H1G  ABD 119 
ABD H2G  H2G  H 0 1 N N N 42.731 73.193 24.454 -4.953 -0.636 7.243  H2G  ABD 120 
ABD HO2G HO2G H 0 0 N N N 43.301 71.132 25.371 -4.695 -1.375 5.089  HO2G ABD 121 
ABD H3G  H3G  H 0 1 N N N 41.225 72.321 26.984 -3.589 1.818  6.045  H3G  ABD 122 
ABD HO3G HO3G H 0 0 N N N 43.092 73.372 27.845 -5.871 1.703  5.871  HO3G ABD 123 
ABD H4G  H4G  H 0 1 N N N 41.881 75.126 25.912 -4.270 1.191  8.956  H4G  ABD 124 
ABD HOG4 4HOG H 0 0 N N N 40.567 75.668 27.783 -4.278 3.396  8.329  HOG4 ABD 125 
ABD H5G  H5G  H 0 1 N N N 39.249 73.519 26.295 -1.589 1.236  7.496  H5G  ABD 126 
ABD H6G1 1H6G H 0 0 N N N 38.097 75.447 25.191 -1.477 2.198  9.779  H6G1 ABD 127 
ABD H6G2 2H6G H 0 0 N N N 38.738 75.858 26.712 -2.281 0.749  10.428 H6G2 ABD 128 
ABD HO6G HO6G H 0 0 N N N 39.346 77.448 25.075 0.001  0.653  10.603 HO6G ABD 129 
# 
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 
ABD C1L O1L  SING N N 1   
ABD C1L C2L  SING N N 2   
ABD C1L O5L  SING N N 3   
ABD C1L H1L  SING N N 4   
ABD O1L HO1L SING N N 5   
ABD C2L O2L  SING N N 6   
ABD C2L C3L  SING N N 7   
ABD C2L H2L  SING N N 8   
ABD O2L HO2L SING N N 9   
ABD C3L O3L  SING N N 10  
ABD C3L C4L  SING N N 11  
ABD C3L H3L  SING N N 12  
ABD O3L HO3L SING N N 13  
ABD C4L C5L  SING N N 14  
ABD C4L O4L  SING N N 15  
ABD C4L H4L  SING N N 16  
ABD C5L O5L  SING N N 17  
ABD C5L C6L  SING N N 18  
ABD C5L H5L  SING N N 19  
ABD C6L O6L  SING N N 20  
ABD C6L H6L1 SING N N 21  
ABD C6L H6L2 SING N N 22  
ABD O6L HO6L SING N N 23  
ABD O4L C1K  SING N N 24  
ABD C1K C2K  SING N N 25  
ABD C1K O5K  SING N N 26  
ABD C1K H1K  SING N N 27  
ABD C2K O2K  SING N N 28  
ABD C2K C3K  SING N N 29  
ABD C2K H2K  SING N N 30  
ABD O2K HO2K SING N N 31  
ABD C3K O3K  SING N N 32  
ABD C3K C4K  SING N N 33  
ABD C3K H3K  SING N N 34  
ABD O3K HO3K SING N N 35  
ABD C4K C5K  SING N N 36  
ABD C4K O4K  SING N N 37  
ABD C4K H4K  SING N N 38  
ABD C5K O5K  SING N N 39  
ABD C5K C6K  SING N N 40  
ABD C5K H5K  SING N N 41  
ABD C6K O6K  SING N N 42  
ABD C6K H6K1 SING N N 43  
ABD C6K H6K2 SING N N 44  
ABD O6K HO6K SING N N 45  
ABD O4K C1J  SING N N 46  
ABD C1J C2J  SING N N 47  
ABD C1J O5J  SING N N 48  
ABD C1J H1J  SING N N 49  
ABD C2J O2J  SING N N 50  
ABD C2J C3J  SING N N 51  
ABD C2J H2J  SING N N 52  
ABD O2J HO2J SING N N 53  
ABD C3J O3J  SING N N 54  
ABD C3J C4J  SING N N 55  
ABD C3J H3J  SING N N 56  
ABD O3J HO3J SING N N 57  
ABD C4J C5J  SING N N 58  
ABD C4J N1J  SING N N 59  
ABD C4J H4J  SING N N 60  
ABD C5J O5J  SING N N 61  
ABD C5J C6J  SING N N 62  
ABD C5J H5J  SING N N 63  
ABD C6J H6J1 SING N N 64  
ABD C6J H6J2 SING N N 65  
ABD C6J H6J3 SING N N 66  
ABD N1J C1I  SING N N 67  
ABD N1J HN1J SING N N 68  
ABD C1I C2I  SING N N 69  
ABD C1I O5I  SING N N 70  
ABD C1I H1I  SING N N 71  
ABD C2I O2I  SING N N 72  
ABD C2I C3I  SING N N 73  
ABD C2I H2I  SING N N 74  
ABD O2I HO2I SING N N 75  
ABD C3I O3I  SING N N 76  
ABD C3I C4I  SING N N 77  
ABD C3I H3I  SING N N 78  
ABD O3I HO3I SING N N 79  
ABD C4I C5I  SING N N 80  
ABD C4I O4I  SING N N 81  
ABD C4I H4I  SING N N 82  
ABD C5I O5I  SING N N 83  
ABD C5I C6I  SING N N 84  
ABD C5I H5I  SING N N 85  
ABD C6I O6I  SING N N 86  
ABD C6I H6I1 SING N N 87  
ABD C6I H6I2 SING N N 88  
ABD O6I HO6I SING N N 89  
ABD O4I C1H  SING N N 90  
ABD C1H C2H  SING N N 91  
ABD C1H O5H  SING N N 92  
ABD C1H H1H  SING N N 93  
ABD C2H O2H  SING N N 94  
ABD C2H C3H  SING N N 95  
ABD C2H H2H  SING N N 96  
ABD O2H HO2H SING N N 97  
ABD C3H O3H  SING N N 98  
ABD C3H C4H  SING N N 99  
ABD C3H H3H  SING N N 100 
ABD O3H HO3H SING N N 101 
ABD C4H C5H  SING N N 102 
ABD C4H O4H  SING N N 103 
ABD C4H H4H  SING N N 104 
ABD C5H O5H  SING N N 105 
ABD C5H C6H  SING N N 106 
ABD C5H H5H  SING N N 107 
ABD C6H O6H  SING N N 108 
ABD C6H H6H1 SING N N 109 
ABD C6H H6H2 SING N N 110 
ABD O6H HO6H SING N N 111 
ABD O4H C1G  SING N N 112 
ABD C1G C2G  SING N N 113 
ABD C1G O5G  SING N N 114 
ABD C1G H1G  SING N N 115 
ABD C2G O2G  SING N N 116 
ABD C2G C3G  SING N N 117 
ABD C2G H2G  SING N N 118 
ABD O2G HO2G SING N N 119 
ABD C3G O3G  SING N N 120 
ABD C3G C4G  SING N N 121 
ABD C3G H3G  SING N N 122 
ABD O3G HO3G SING N N 123 
ABD C4G O4G  SING N N 124 
ABD C4G C5G  SING N N 125 
ABD C4G H4G  SING N N 126 
ABD O4G HOG4 SING N N 127 
ABD C5G O5G  SING N N 128 
ABD C5G C6G  SING N N 129 
ABD C5G H5G  SING N N 130 
ABD C6G O6G  SING N N 131 
ABD C6G H6G1 SING N N 132 
ABD C6G H6G2 SING N N 133 
ABD O6G HO6G SING N N 134 
# 
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 
ABD SMILES           ACDLabs              10.04 O(C1C(OC(O)C(O)C1O)CO)C6OC(C(OC5OC(C)C(NC4OC(CO)C(OC3OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)C(O)C4O)C(O)C5O)C(O)C6O)CO 
ABD InChI            InChI                1.02b 
;InChI=1/C36H63NO29/c1-7-13(15(44)23(52)33(57-7)63-29-11(5-41)61-36(25(54)19(29)48)65-28-10(4-40)59-32(56)22(51)18(28)47)37-31-21(50)17(46)27(9(3-39)58-31)64-35-26(55)20(49)30(12(6-42)62-35)66-34-24(53)16(45)14(43)8(2-38)60-34/h7-56H,2-6H2,1H3/t7-,8-,9-,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32-,33-,34-,35-,36-/m1/s1
;
ABD InChIKey         InChI                1.02b XYLYUKMDEOTGPI-LNGBAUQKBY 
ABD SMILES_CANONICAL CACTVS               3.341 
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O 
ABD SMILES           CACTVS               3.341 C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O)O[CH]3CO)[CH](O)[CH](O)[CH]1N[CH]4O[CH](CO)[CH](O[CH]5O[CH](CO)[CH](O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)[CH](O)[CH]5O)[CH](O)[CH]4O 
ABD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 
;C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O
;
ABD SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)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 
ABD "SYSTEMATIC NAME" ACDLabs              10.04 
;(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]amino}-3,4-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4-triol (non-preferred name)
;
ABD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-[[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3,4-dihydroxy-6-methyl-oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
;
# 
