data_ABC
# 
_chem_comp.id                                    ABC 
_chem_comp.name                                  "MODIFIED ACARBOSE HEXASACCHARIDE" 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C37 H63 N O26" 
_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                        937.887 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ABC 
_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        7TAA 
_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 
ABC C1G  C1G  C 0 1 N N R 43.632 43.406 35.099 -2.925 0.544  -7.189  C1G  ABC 1   
ABC C2G  C2G  C 0 1 N N R 45.122 43.223 35.324 -4.326 0.295  -6.628  C2G  ABC 2   
ABC C3G  C3G  C 0 1 N N S 45.522 41.783 35.362 -4.540 -1.214 -6.469  C3G  ABC 3   
ABC C4G  C4G  C 0 1 N N S 44.671 41.041 36.432 -4.244 -1.893 -7.811  C4G  ABC 4   
ABC C5G  C5G  C 0 1 N N R 43.177 41.263 36.097 -2.848 -1.479 -8.282  C5G  ABC 5   
ABC C6G  C6G  C 0 1 N N N 42.222 40.819 37.239 -2.528 -2.180 -9.604  C6G  ABC 6   
ABC O5G  O5G  O 0 1 N N N 42.908 42.657 36.029 -2.802 -0.066 -8.471  O5G  ABC 7   
ABC O2G  O2G  O 0 1 N N N 46.035 43.902 34.489 -4.453 0.934  -5.356  O2G  ABC 8   
ABC O3G  O3G  O 0 1 N N N 46.917 41.587 35.557 -5.893 -1.469 -6.088  O3G  ABC 9   
ABC O4G  O4G  O 0 1 N N N 44.920 39.635 36.393 -4.293 -3.312 -7.650  O4G  ABC 10  
ABC C1H  C1H  C 0 1 N N S 42.286 45.094 30.323 1.760  1.614  -5.582  C1H  ABC 11  
ABC C2H  C2H  C 0 1 N N R 43.745 44.635 30.457 0.710  2.616  -6.065  C2H  ABC 12  
ABC C3H  C3H  C 0 1 N N R 43.869 43.473 31.452 -0.683 2.004  -5.885  C3H  ABC 13  
ABC C4H  C4H  C 0 1 N N S 43.136 43.923 32.771 -0.714 0.640  -6.583  C4H  ABC 14  
ABC C5H  C5H  C 0 1 N N R 41.679 44.248 32.466 0.444  -0.213 -6.062  C5H  ABC 15  
ABC C6H  C6H  C 0 1 N N N 40.830 44.645 33.673 0.403  -1.589 -6.730  C6H  ABC 16  
ABC O5H  O5H  O 0 1 N N N 41.704 45.372 31.599 1.685  0.422  -6.361  O5H  ABC 17  
ABC O2H  O2H  O 0 1 N N N 44.215 44.099 29.215 0.806  3.819  -5.300  O2H  ABC 18  
ABC O3H  O3H  O 0 1 N N N 45.253 43.298 31.797 -1.666 2.863  -6.468  O3H  ABC 19  
ABC O4H  O4H  O 0 1 N N N 43.221 42.958 33.804 -1.953 -0.013 -6.302  O4H  ABC 20  
ABC O6H  O6H  O 0 1 N N N 41.430 45.741 34.368 1.503  -2.376 -6.266  O6H  ABC 21  
ABC C1I  C1I  C 0 1 N N S 38.698 42.945 26.652 3.967  0.629  -0.906  C1I  ABC 22  
ABC C2I  C2I  C 0 1 N N S 40.185 43.141 26.271 4.008  2.032  -1.515  C2I  ABC 23  
ABC C3I  C3I  C 0 1 N N R 41.100 42.977 27.488 2.735  2.238  -2.346  C3I  ABC 24  
ABC C4I  C4I  C 0 1 N N R 40.922 44.247 28.432 2.790  1.303  -3.555  C4I  ABC 25  
ABC C5I  C5I  C 0 1 N N N 39.422 44.464 28.585 3.126  -0.090 -3.112  C5I  ABC 26  
ABC C6I  C6I  C 0 1 N N N 39.035 45.636 29.486 2.846  -1.219 -4.070  C6I  ABC 27  
ABC C7I  C7I  C 0 1 N N N 38.468 43.862 27.873 3.644  -0.383 -1.964  C7I  ABC 28  
ABC O2I  O2I  O 0 1 N N N 40.637 42.281 25.231 4.066  3.010  -0.474  O2I  ABC 29  
ABC O3I  O3I  O 0 1 N N N 42.522 42.956 27.114 2.661  3.594  -2.790  O3I  ABC 30  
ABC O4I  O4I  O 0 1 N N N 41.561 44.020 29.703 1.519  1.299  -4.209  O4I  ABC 31  
ABC O6I  O6I  O 0 1 N N N 39.094 46.820 28.647 3.339  -2.443 -3.521  O6I  ABC 32  
ABC C1J  C1J  C 0 1 N N R 35.880 39.622 30.013 2.940  -1.788 3.552   C1J  ABC 33  
ABC C2J  C2J  C 0 1 N N R 35.310 40.622 29.002 4.297  -1.168 3.210   C2J  ABC 34  
ABC C3J  C3J  C 0 1 N N S 36.184 40.884 27.792 4.087  -0.016 2.221   C3J  ABC 35  
ABC C4J  C4J  C 0 1 N N S 37.658 41.148 28.228 3.284  -0.537 1.024   C4J  ABC 36  
ABC C5J  C5J  C 0 1 N N R 38.104 39.910 29.053 2.004  -1.204 1.532   C5J  ABC 37  
ABC C6J  C6J  C 0 1 N N N 39.550 40.009 29.586 1.182  -1.700 0.341   C6J  ABC 38  
ABC O5J  O5J  O 0 1 N N N 37.241 39.830 30.208 2.335  -2.309 2.371   O5J  ABC 39  
ABC O2J  O2J  O 0 1 N N N 34.072 40.153 28.466 4.911  -0.673 4.401   O2J  ABC 40  
ABC O3J  O3J  O 0 1 N N N 35.675 42.063 27.133 5.354  0.474  1.780   O3J  ABC 41  
ABC N1J  N1J  N 0 1 N N N 38.576 41.531 27.134 2.937  0.582  0.139   N1J  ABC 42  
ABC C1K  C1K  C 0 1 N N R 34.294 34.615 30.500 -1.280 -1.504 6.371   C1K  ABC 43  
ABC C2K  C2K  C 0 1 N N R 33.227 35.720 30.432 -0.207 -2.590 6.470   C2K  ABC 44  
ABC C3K  C3K  C 0 1 N N R 33.784 36.832 29.563 1.123  -2.026 5.958   C3K  ABC 45  
ABC C4K  C4K  C 0 1 N N S 35.137 37.295 30.148 0.904  -1.450 4.554   C4K  ABC 46  
ABC C5K  C5K  C 0 1 N N R 36.137 36.131 30.224 -0.254 -0.451 4.598   C5K  ABC 47  
ABC C6K  C6K  C 0 1 N N N 37.383 36.485 31.079 -0.460 0.151  3.207   C6K  ABC 48  
ABC O5K  O5K  O 0 1 N N N 35.514 35.123 30.972 -1.448 -1.113 5.010   O5K  ABC 49  
ABC O2K  O2K  O 0 1 N N N 32.134 35.287 29.620 -0.060 -2.998 7.831   O2K  ABC 50  
ABC O3K  O3K  O 0 1 N N N 32.926 37.925 29.467 2.099  -3.068 5.902   O3K  ABC 51  
ABC O4K  O4K  O 0 1 N N N 35.697 38.354 29.404 2.092  -0.787 4.119   O4K  ABC 52  
ABC O6K  O6K  O 0 1 N N N 38.234 35.351 31.000 -1.366 1.252  3.295   O6K  ABC 53  
ABC C1L  C1L  C 0 1 N N R 34.412 30.490 27.203 -3.399 2.339  8.954   C1L  ABC 54  
ABC C2L  C2L  C 0 1 N N R 33.058 31.154 27.311 -3.945 0.912  8.884   C2L  ABC 55  
ABC C3L  C3L  C 0 1 N N R 33.220 32.630 27.611 -2.790 -0.053 8.597   C3L  ABC 56  
ABC C4L  C4L  C 0 1 N N S 34.185 32.815 28.817 -2.050 0.426  7.343   C4L  ABC 57  
ABC C5L  C5L  C 0 1 N N R 35.520 32.077 28.569 -1.647 1.890  7.529   C5L  ABC 58  
ABC C6L  C6L  C 0 1 N N N 36.425 32.006 29.818 -0.881 2.368  6.294   C6L  ABC 59  
ABC O5L  O5L  O 0 1 N N N 35.147 30.703 28.413 -2.813 2.694  7.703   O5L  ABC 60  
ABC O2L  O2L  O 0 1 N N N 32.164 31.039 26.222 -4.556 0.572  10.131  O2L  ABC 61  
ABC O3L  O3L  O 0 1 N N N 31.977 33.218 28.025 -3.306 -1.368 8.383   O3L  ABC 62  
ABC O4L  O4L  O 0 1 N N N 34.465 34.145 29.154 -0.881 -0.370 7.144   O4L  ABC 63  
ABC O1L  O1L  O 0 1 N Y N 34.291 29.084 27.087 -4.466 3.242  9.251   O1L  ABC 64  
ABC H1G  H1G  H 0 1 N N N 43.434 44.498 35.201 -2.757 1.617  -7.282  H1G  ABC 65  
ABC H2G  H2G  H 0 1 N N N 45.215 43.724 36.315 -5.071 0.699  -7.314  H2G  ABC 66  
ABC H3G  H3G  H 0 1 N N N 45.313 41.345 34.357 -3.865 -1.600 -5.706  H3G  ABC 67  
ABC H4G  H4G  H 0 1 N N N 44.935 41.435 37.441 -4.985 -1.584 -8.548  H4G  ABC 68  
ABC H5G  H5G  H 0 1 N N N 43.008 40.688 35.156 -2.112 -1.768 -7.531  H5G  ABC 69  
ABC H6G1 1H6G H 0 0 N N N 41.145 40.979 36.997 -1.533 -1.888 -9.939  H6G1 ABC 70  
ABC H6G2 2H6G H 0 0 N N N 42.411 39.758 37.524 -2.561 -3.260 -9.459  H6G2 ABC 71  
ABC H6G3 3H6G H 0 0 N N N 42.492 41.318 38.198 -3.263 -1.892 -10.355 H6G3 ABC 72  
ABC HO2G GHO2 H 0 0 N N N 46.967 43.787 34.629 -4.305 1.878  -5.501  HO2G ABC 73  
ABC HO3G GHO3 H 0 0 N N N 47.171 40.672 35.581 -6.037 -1.013 -5.247  HO3G ABC 74  
ABC HO4G GHO4 H 0 0 N N N 44.400 39.181 37.046 -4.102 -3.698 -8.515  HO4G ABC 75  
ABC H1H  H1H  H 0 1 N N N 42.243 46.031 29.720 2.753  2.052  -5.684  H1H  ABC 76  
ABC H2H  H2H  H 0 1 N N N 44.325 45.528 30.785 0.877  2.840  -7.119  H2H  ABC 77  
ABC H3H  H3H  H 0 1 N N N 43.445 42.538 31.016 -0.893 1.877  -4.823  H3H  ABC 78  
ABC H4H  H4H  H 0 1 N N N 43.657 44.835 33.144 -0.610 0.778  -7.659  H4H  ABC 79  
ABC H5H  H5H  H 0 1 N N N 41.217 43.323 32.047 0.348  -0.331 -4.983  H5H  ABC 80  
ABC H6H1 1H6H H 0 0 N N N 39.775 44.864 33.384 -0.531 -2.088 -6.478  H6H1 ABC 81  
ABC H6H2 2H6H H 0 0 N N N 40.640 43.779 34.349 0.472  -1.471 -7.811  H6H2 ABC 82  
ABC HHO2 HHO2 H 0 0 N N N 45.117 43.815 29.297 1.696  4.170  -5.442  HHO2 ABC 83  
ABC HHO3 HHO3 H 0 0 N N N 45.329 42.578 32.412 -1.612 3.707  -6.001  HHO3 ABC 84  
ABC HHO6 HHO6 H 0 0 N N N 40.902 45.987 35.118 1.486  -3.202 -6.768  HHO6 ABC 85  
ABC H1I  H1I  H 0 1 N N N 37.992 43.160 25.815 4.938  0.397  -0.468  H1I  ABC 86  
ABC H2I  H2I  H 0 1 N N N 40.242 44.185 25.884 4.884  2.128  -2.157  H2I  ABC 87  
ABC H3I  H3I  H 0 1 N N N 40.821 42.016 27.980 1.860  2.003  -1.740  H3I  ABC 88  
ABC H4I  H4I  H 0 1 N N N 41.401 45.154 27.996 3.553  1.655  -4.250  H4I  ABC 89  
ABC H6I1 1H6I H 0 0 N N N 38.052 45.500 29.996 1.771  -1.301 -4.232  H6I1 ABC 90  
ABC H6I2 2H6I H 0 0 N N N 39.656 45.712 30.408 3.343  -1.022 -5.020  H6I2 ABC 91  
ABC H7I  H7I  H 0 1 N N N 37.483 44.123 28.296 3.855  -1.421 -1.753  H7I  ABC 92  
ABC HO2I IHO2 H 0 0 N N N 41.549 42.401 24.997 4.075  3.876  -0.905  HO2I ABC 93  
ABC HO3I IHO3 H 0 0 N N N 43.089 42.854 27.869 2.629  4.147  -1.997  HO3I ABC 94  
ABC HO6I IHO6 H 0 0 N N N 38.853 47.548 29.207 3.212  -3.124 -4.196  HO6I ABC 95  
ABC H1J  H1J  H 0 1 N N N 35.380 39.717 31.005 3.081  -2.593 4.273   H1J  ABC 96  
ABC H2J  H2J  H 0 1 N N N 35.214 41.559 29.598 4.939  -1.924 2.756   H2J  ABC 97  
ABC H3J  H3J  H 0 1 N N N 36.166 39.998 27.115 3.533  0.787  2.708   H3J  ABC 98  
ABC H4J  H4J  H 0 1 N N N 37.706 42.064 28.860 3.881  -1.265 0.474   H4J  ABC 99  
ABC H5J  H5J  H 0 1 N N N 38.047 39.024 28.378 1.419  -0.481 2.100   H5J  ABC 100 
ABC H6J1 1H6J H 0 0 N N N 39.870 39.120 30.178 0.241  -2.119 0.698   H6J1 ABC 101 
ABC H6J2 2H6J H 0 0 N N N 40.264 40.204 28.752 0.977  -0.867 -0.331  H6J2 ABC 102 
ABC H6J3 3H6J H 0 0 N N N 39.689 40.945 30.174 1.742  -2.468 -0.192  H6J3 ABC 103 
ABC HO2J JHO2 H 0 0 N N N 33.718 40.773 27.839 5.019  -1.428 4.995   HO2J ABC 104 
ABC HO3J JHO3 H 0 0 N N N 36.222 42.227 26.374 5.825  0.780  2.567   HO3J ABC 105 
ABC HN1  HN1  H 0 1 N N N 39.510 41.208 27.386 3.039  1.425  0.685   HN1  ABC 106 
ABC H1K  H1K  H 0 1 N N N 33.976 33.803 31.195 -2.223 -1.891 6.756   H1K  ABC 107 
ABC H2K  H2K  H 0 1 N N N 32.945 35.994 31.475 -0.497 -3.447 5.862   H2K  ABC 108 
ABC H3K  H3K  H 0 1 N N N 33.909 36.422 28.533 1.467  -1.237 6.627   H3K  ABC 109 
ABC H4K  H4K  H 0 1 N N N 34.929 37.663 31.179 0.662  -2.258 3.863   H4K  ABC 110 
ABC H5K  H5K  H 0 1 N N N 36.431 35.863 29.182 -0.017 0.343  5.306   H5K  ABC 111 
ABC H6K1 1H6K H 0 0 N N N 37.877 37.437 30.777 0.496  0.498  2.816   H6K1 ABC 112 
ABC H6K2 2H6K H 0 0 N N N 37.137 36.788 32.123 -0.872 -0.605 2.540   H6K2 ABC 113 
ABC HO2K KHO2 H 0 0 N N N 31.474 35.969 29.578 -0.918 -3.346 8.113   HO2K ABC 114 
ABC HO3K KHO3 H 0 0 N N N 33.274 38.621 28.922 2.206  -3.400 6.804   HO3K ABC 115 
ABC HO6K KHO6 H 0 0 N N N 38.996 35.567 31.523 -1.407 1.652  2.415   HO6K ABC 116 
ABC H1L  H1L  H 0 1 N N N 34.913 30.924 26.307 -2.644 2.401  9.738   H1L  ABC 117 
ABC H2L  H2L  H 0 1 N N N 32.583 30.572 28.135 -4.684 0.842  8.086   H2L  ABC 118 
ABC H3L  H3L  H 0 1 N N N 33.599 33.110 26.678 -2.103 -0.063 9.443   H3L  ABC 119 
ABC H4L  H4L  H 0 1 N N N 33.633 32.375 29.681 -2.705 0.335  6.476   H4L  ABC 120 
ABC H5L  H5L  H 0 1 N N N 36.044 32.591 27.730 -1.010 1.981  8.409   H5L  ABC 121 
ABC H6L1 1H6L H 0 0 N N N 37.388 31.473 29.639 -0.669 3.433  6.387   H6L1 ABC 122 
ABC H6L2 2H6L H 0 0 N N N 36.608 33.025 30.231 0.055  1.816  6.212   H6L2 ABC 123 
ABC H6L3 3H6L H 0 0 N N N 35.877 31.553 30.677 -1.484 2.194  5.403   H6L3 ABC 124 
ABC HO2L LHO2 H 0 0 N N N 31.313 31.456 26.289 -5.272 1.207  10.273  HO2L ABC 125 
ABC HO3L LHO3 H 0 0 N N N 32.078 34.143 28.213 -3.771 -1.621 9.193   HO3L ABC 126 
ABC HO1L LHO1 H 0 0 N N N 35.141 28.666 27.019 -4.081 4.128  9.291   HO1L ABC 127 
# 
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 
ABC C1G C2G  SING N N 1   
ABC C1G O5G  SING N N 2   
ABC C1G O4H  SING N N 3   
ABC C1G H1G  SING N N 4   
ABC C2G C3G  SING N N 5   
ABC C2G O2G  SING N N 6   
ABC C2G H2G  SING N N 7   
ABC C3G C4G  SING N N 8   
ABC C3G O3G  SING N N 9   
ABC C3G H3G  SING N N 10  
ABC C4G C5G  SING N N 11  
ABC C4G O4G  SING N N 12  
ABC C4G H4G  SING N N 13  
ABC C5G C6G  SING N N 14  
ABC C5G O5G  SING N N 15  
ABC C5G H5G  SING N N 16  
ABC C6G H6G1 SING N N 17  
ABC C6G H6G2 SING N N 18  
ABC C6G H6G3 SING N N 19  
ABC O2G HO2G SING N N 20  
ABC O3G HO3G SING N N 21  
ABC O4G HO4G SING N N 22  
ABC C1H C2H  SING N N 23  
ABC C1H O5H  SING N N 24  
ABC C1H O4I  SING N N 25  
ABC C1H H1H  SING N N 26  
ABC C2H C3H  SING N N 27  
ABC C2H O2H  SING N N 28  
ABC C2H H2H  SING N N 29  
ABC C3H C4H  SING N N 30  
ABC C3H O3H  SING N N 31  
ABC C3H H3H  SING N N 32  
ABC C4H C5H  SING N N 33  
ABC C4H O4H  SING N N 34  
ABC C4H H4H  SING N N 35  
ABC C5H C6H  SING N N 36  
ABC C5H O5H  SING N N 37  
ABC C5H H5H  SING N N 38  
ABC C6H O6H  SING N N 39  
ABC C6H H6H1 SING N N 40  
ABC C6H H6H2 SING N N 41  
ABC O2H HHO2 SING N N 42  
ABC O3H HHO3 SING N N 43  
ABC O6H HHO6 SING N N 44  
ABC C1I C2I  SING N N 45  
ABC C1I C7I  SING N N 46  
ABC C1I N1J  SING N N 47  
ABC C1I H1I  SING N N 48  
ABC C2I C3I  SING N N 49  
ABC C2I O2I  SING N N 50  
ABC C2I H2I  SING N N 51  
ABC C3I C4I  SING N N 52  
ABC C3I O3I  SING N N 53  
ABC C3I H3I  SING N N 54  
ABC C4I C5I  SING N N 55  
ABC C4I O4I  SING N N 56  
ABC C4I H4I  SING N N 57  
ABC C5I C6I  SING N N 58  
ABC C5I C7I  DOUB N N 59  
ABC C6I O6I  SING N N 60  
ABC C6I H6I1 SING N N 61  
ABC C6I H6I2 SING N N 62  
ABC C7I H7I  SING N N 63  
ABC O2I HO2I SING N N 64  
ABC O3I HO3I SING N N 65  
ABC O6I HO6I SING N N 66  
ABC C1J C2J  SING N N 67  
ABC C1J O5J  SING N N 68  
ABC C1J O4K  SING N N 69  
ABC C1J H1J  SING N N 70  
ABC C2J C3J  SING N N 71  
ABC C2J O2J  SING N N 72  
ABC C2J H2J  SING N N 73  
ABC C3J C4J  SING N N 74  
ABC C3J O3J  SING N N 75  
ABC C3J H3J  SING N N 76  
ABC C4J C5J  SING N N 77  
ABC C4J N1J  SING N N 78  
ABC C4J H4J  SING N N 79  
ABC C5J C6J  SING N N 80  
ABC C5J O5J  SING N N 81  
ABC C5J H5J  SING N N 82  
ABC C6J H6J1 SING N N 83  
ABC C6J H6J2 SING N N 84  
ABC C6J H6J3 SING N N 85  
ABC O2J HO2J SING N N 86  
ABC O3J HO3J SING N N 87  
ABC N1J HN1  SING N N 88  
ABC C1K C2K  SING N N 89  
ABC C1K O5K  SING N N 90  
ABC C1K O4L  SING N N 91  
ABC C1K H1K  SING N N 92  
ABC C2K C3K  SING N N 93  
ABC C2K O2K  SING N N 94  
ABC C2K H2K  SING N N 95  
ABC C3K C4K  SING N N 96  
ABC C3K O3K  SING N N 97  
ABC C3K H3K  SING N N 98  
ABC C4K C5K  SING N N 99  
ABC C4K O4K  SING N N 100 
ABC C4K H4K  SING N N 101 
ABC C5K C6K  SING N N 102 
ABC C5K O5K  SING N N 103 
ABC C5K H5K  SING N N 104 
ABC C6K O6K  SING N N 105 
ABC C6K H6K1 SING N N 106 
ABC C6K H6K2 SING N N 107 
ABC O2K HO2K SING N N 108 
ABC O3K HO3K SING N N 109 
ABC O6K HO6K SING N N 110 
ABC C1L C2L  SING N N 111 
ABC C1L O5L  SING N N 112 
ABC C1L O1L  SING N N 113 
ABC C1L H1L  SING N N 114 
ABC C2L C3L  SING N N 115 
ABC C2L O2L  SING N N 116 
ABC C2L H2L  SING N N 117 
ABC C3L C4L  SING N N 118 
ABC C3L O3L  SING N N 119 
ABC C3L H3L  SING N N 120 
ABC C4L C5L  SING N N 121 
ABC C4L O4L  SING N N 122 
ABC C4L H4L  SING N N 123 
ABC C5L C6L  SING N N 124 
ABC C5L O5L  SING N N 125 
ABC C5L H5L  SING N N 126 
ABC C6L H6L1 SING N N 127 
ABC C6L H6L2 SING N N 128 
ABC C6L H6L3 SING N N 129 
ABC O2L HO2L SING N N 130 
ABC O3L HO3L SING N N 131 
ABC O1L HO1L SING N N 132 
# 
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 
ABC SMILES           ACDLabs              10.04 O(C1C(O)C(O)C(O)OC1C)C6OC(C(OC5OC(C)C(NC4C=C(CO)C(OC3OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C3O)C(O)C4O)C(O)C5O)C(O)C6O)CO 
ABC InChI            InChI                1.02b 
;InChI=1/C37H63NO26/c1-8-15(18(44)25(51)34(57-8)63-31-13(6-40)59-36(27(53)22(31)48)61-29-10(3)56-33(55)24(50)21(29)47)38-12-4-11(5-39)30(20(46)17(12)43)62-37-28(54)23(49)32(14(7-41)60-37)64-35-26(52)19(45)16(42)9(2)58-35/h4,8-10,12-55H,5-7H2,1-3H3/t8-,9-,10-,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-,37-/m1/s1
;
ABC InChIKey         InChI                1.02b YXELUDMUQSCWQW-HCVSURSQBS 
ABC 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](N[C@@H]4[C@@H](C)O[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@@H]6[C@@H](C)O[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]4O)C=C3CO)[C@H](O)[C@@H](O)[C@@H]1O 
ABC 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](N[CH]4[CH](C)O[CH](O[CH]5[CH](O)[CH](O)[CH](O[CH]5CO)O[CH]6[CH](C)O[CH](O)[CH](O)[CH]6O)[CH](O)[CH]4O)C=C3CO)[CH](O)[CH](O)[CH]1O 
ABC 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)C)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)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)C)O)O)O)O)O)CO 
ABC SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)C)CO)O)O)NC4C=C(C(C(C4O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)C)O)O)O)O)O)CO 
# 
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 
ABC "SYSTEMATIC NAME" ACDLabs              10.04 
4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-{[4-O-(6-deoxy-alpha-D-glucopyranosyl)-alpha-D-glucopyranosyl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-6-deoxy-beta-D-glucopyranose 
ABC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-methyl-oxan-3-yl]oxy-oxan-3-yl]oxy-4,5-dihydroxy-2-methyl-oxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)-1-cyclohex-2-enyl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyl-oxane-3,4,5-triol
;
# 
