data_6SA
# 
_chem_comp.id                                    6SA 
_chem_comp.name                                  "ACARBOSE DERIVED HEXASACCHARIDE" 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C37 H63 N O28" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
4,6-DIDEOXY-4-{[(4R,5R)-4-[(4-O-ALPHA-D-ERYTHRO-HEXOPYRANOSYL-ALPHA-D-ERYTHRO-HEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO-HEXOPYRANOSYL-(1->4)-ALPHA-D-XYLO-HEXOPYRANOSYL-(1->6)-BETA-D-ARABINO-HEXOPYRANOSE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-09-15 
_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                        969.886 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6SA 
_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        1XD1 
_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 
6SA CR1  CR1  C 0 1 N N S 1.536  15.771 40.418 -6.558  -1.178 2.817  CR1  6SA 1   
6SA CR2  CR2  C 0 1 N N R 1.573  14.606 41.447 -6.488  0.105  3.648  CR2  6SA 2   
6SA CR3  CR3  C 0 1 N N R 2.772  15.036 42.403 -5.913  1.231  2.781  CR3  6SA 3   
6SA CR4  CR4  C 0 1 N N S 4.090  15.100 41.565 -4.578  0.762  2.190  CR4  6SA 4   
6SA CR5  CR5  C 0 1 N N R 3.942  16.160 40.439 -4.791  -0.572 1.470  CR5  6SA 5   
6SA CR6  CR6  C 0 1 N N N 5.190  16.226 39.539 -3.470  -1.033 0.850  CR6  6SA 6   
6SA OR1  OR1  O 0 1 N N N 1.347  17.022 41.199 -7.378  -0.956 1.668  OR1  6SA 7   
6SA OR2  OR2  O 0 1 N N N 0.374  14.575 42.203 -7.799  0.463  4.089  OR2  6SA 8   
6SA OR3  OR3  O 0 1 N N N 2.946  14.038 43.413 -5.700  2.395  3.581  OR3  6SA 9   
6SA OR4  OR4  O 0 1 N N N 5.199  15.512 42.383 -4.098  1.736  1.261  OR4  6SA 10  
6SA OR5  OR5  O 0 1 N N N 2.806  15.810 39.636 -5.248  -1.554 2.397  OR5  6SA 11  
6SA OR6  OR6  O 0 1 N N N 5.338  15.042 38.798 -3.692  -2.218 0.083  OR6  6SA 12  
6SA CY1  CY1  C 0 1 N N R 6.313  14.714 42.497 -3.473  2.766  2.029  CY1  6SA 13  
6SA CY2  CY2  C 0 1 N N R 6.725  14.597 43.978 -3.221  3.983  1.136  CY2  6SA 14  
6SA CY3  CY3  C 0 1 N N S 7.189  15.975 44.543 -2.330  3.564  -0.039 CY3  6SA 15  
6SA CY4  CY4  C 0 1 N N S 8.401  16.441 43.723 -1.070  2.892  0.519  CY4  6SA 16  
6SA CY5  CY5  C 0 1 N N R 7.942  16.598 42.227 -1.484  1.757  1.457  CY5  6SA 17  
6SA CY6  CY6  C 0 1 N N N 9.092  17.046 41.333 -0.233  1.057  1.992  CY6  6SA 18  
6SA OY2  OY2  O 0 1 N N N 5.609  14.091 44.687 -4.467  4.478  0.640  OY2  6SA 19  
6SA OY3  OY3  O 0 1 N N N 7.554  15.820 45.888 -1.965  4.718  -0.799 OY3  6SA 20  
6SA NY4  NY4  N 0 1 N N N 8.918  17.779 44.231 -0.272  2.348  -0.588 NY4  6SA 21  
6SA OY5  OY5  O 0 1 N N N 7.433  15.275 41.736 -2.235  2.284  2.549  OY5  6SA 22  
6SA CQ1  CQ1  C 0 1 N N S 10.133 17.767 45.189 0.670   3.402  -0.988 CQ1  6SA 23  
6SA CQ2  CQ2  C 0 1 N N S 11.010 19.031 45.014 1.030   3.228  -2.465 CQ2  6SA 24  
6SA OQ2  OQ2  O 0 1 N N N 10.246 20.173 45.220 -0.163  3.067  -3.235 OQ2  6SA 25  
6SA CQ3  CQ3  C 0 1 N N R 11.643 19.047 43.558 1.908   1.982  -2.610 CQ3  6SA 26  
6SA OQ3  OQ3  O 0 1 N N N 12.422 20.186 43.365 2.121   1.696  -3.994 OQ3  6SA 27  
6SA CQ4  CQ4  C 0 1 N N R 12.538 17.797 43.320 3.251   2.257  -1.929 CQ4  6SA 28  
6SA OQ4  OQ4  O 0 1 N N N 12.565 17.454 41.944 3.990   1.037  -1.837 OQ4  6SA 29  
6SA CQ5  CQ5  C 0 1 N N N 12.090 16.523 44.131 3.028   2.808  -0.551 CQ5  6SA 30  
6SA CQ6  CQ6  C 0 1 N N N 11.011 16.518 44.966 1.907   3.310  -0.143 CQ6  6SA 31  
6SA CQ7  CQ7  C 0 1 N N N 12.889 15.264 43.967 4.182   2.775  0.418  CQ7  6SA 32  
6SA OQ7  OQ7  O 0 1 N N N 14.015 15.375 44.833 3.833   3.501  1.599  OQ7  6SA 33  
6SA CW1  CW1  C 0 1 N N R 1.619  19.635 37.193 -8.681  -1.013 -2.215 CW1  6SA 34  
6SA CW2  CW2  C 0 1 N N R 0.454  18.966 36.499 -9.041  -2.305 -2.952 CW2  6SA 35  
6SA CW3  CW3  C 0 1 N N S -0.772 18.987 37.479 -9.724  -3.265 -1.972 CW3  6SA 36  
6SA CW4  CW4  C 0 1 N N S -0.316 18.123 38.700 -8.817  -3.443 -0.749 CW4  6SA 37  
6SA CW5  CW5  C 0 1 N N R 0.874  18.922 39.369 -8.475  -2.065 -0.177 CW5  6SA 38  
6SA CW6  CW6  C 0 1 N N N 1.572  18.273 40.551 -7.599  -2.233 1.065  CW6  6SA 39  
6SA OW2  OW2  O 0 1 N N N 0.190  19.702 35.312 -9.929  -2.008 -4.031 OW2  6SA 40  
6SA OW3  OW3  O 0 1 N N N -1.845 18.354 36.841 -9.932  -4.529 -2.606 OW3  6SA 41  
6SA OW4  OW4  O 0 1 N N N -1.360 18.057 39.651 -9.497  -4.216 0.242  OW4  6SA 42  
6SA OW5  OW5  O 0 1 N N N 1.962  19.026 38.418 -7.772  -1.299 -1.154 OW5  6SA 43  
6SA OW1  OW1  O 0 1 N Y N 2.775  19.647 36.362 -8.071  -0.100 -3.130 OW1  6SA 44  
6SA CP1  CP1  C 0 1 N N S 13.593 18.097 41.257 5.256   1.274  -2.457 CP1  6SA 45  
6SA CP2  CP2  C 0 1 N N R 13.251 18.367 39.783 5.703   0.013  -3.198 CP2  6SA 46  
6SA CP3  CP3  C 0 1 N N R 13.252 17.098 38.950 5.798   -1.147 -2.202 CP3  6SA 47  
6SA CP4  CP4  C 0 1 N N S 14.648 16.451 39.037 6.700   -0.720 -1.039 CP4  6SA 48  
6SA CP5  CP5  C 0 1 N N R 14.882 16.093 40.554 6.178   0.597  -0.460 CP5  6SA 49  
6SA CP6  CP6  C 0 1 N N N 16.243 15.419 40.788 7.054   1.013  0.724  CP6  6SA 50  
6SA OU2  OU2  O 0 1 N N N 11.996 19.030 39.725 4.752   -0.307 -4.216 OU2  6SA 51  
6SA OP3  OP3  O 0 1 N N N 12.945 17.438 37.613 6.356   -2.293 -2.847 OP3  6SA 52  
6SA OP4  OP4  O 0 1 N N N 14.678 15.260 38.265 6.685   -1.727 -0.025 OP4  6SA 53  
6SA OP5  OP5  O 0 1 N N N 14.852 17.339 41.329 6.217   1.613  -1.459 OP5  6SA 54  
6SA OP6  OP6  O 0 1 N N N 17.302 16.185 40.260 6.514   2.192  1.325  OP6  6SA 55  
6SA CV1  CV1  C 0 1 N N R 15.737 15.341 37.282 7.668   -2.698 -0.393 CV1  6SA 56  
6SA CV2  CV2  C 0 1 N N R 15.247 15.146 35.822 7.406   -4.000 0.367  CV2  6SA 57  
6SA CV3  CV3  C 0 1 N N S 14.676 13.720 35.659 7.458   -3.721 1.872  CV3  6SA 58  
6SA CV4  CV4  C 0 1 N N S 15.812 12.736 35.955 8.789   -3.034 2.196  CV4  6SA 59  
6SA CV5  CV5  C 0 1 N N R 16.285 12.946 37.443 8.947   -1.804 1.299  CV5  6SA 60  
6SA CV6  CV6  C 0 1 N N N 17.439 11.995 37.791 10.259  -1.093 1.640  CV6  6SA 61  
6SA OV2  OV2  O 0 1 N N N 14.248 16.116 35.558 6.115   -4.506 0.018  OV2  6SA 62  
6SA OV3  OV3  O 0 1 N N N 14.233 13.554 34.324 7.364   -4.950 2.594  OV3  6SA 63  
6SA OV4  OV4  O 0 1 N N N 15.326 11.410 35.803 8.799   -2.630 3.567  OV4  6SA 64  
6SA OV5  OV5  O 0 1 N N N 16.756 14.315 37.577 8.966   -2.204 -0.070 OV5  6SA 65  
6SA OV6  OV6  O 0 1 N N N 17.040 10.647 37.677 10.350  0.121  0.892  OV6  6SA 66  
6SA HR1  HR1  H 0 1 N N N 0.707  15.640 39.684 -6.988  -1.978 3.421  HR1  6SA 67  
6SA HR2  HR2  H 0 1 N N N 1.690  13.604 40.973 -5.843  -0.055 4.513  HR2  6SA 68  
6SA HR3  HR3  H 0 1 N N N 2.546  16.026 42.863 -6.608  1.463  1.975  HR3  6SA 69  
6SA HR4  HR4  H 0 1 N N N 4.274  14.082 41.148 -3.850  0.632  2.991  HR4  6SA 70  
6SA HR5  HR5  H 0 1 N N N 3.813  17.161 40.914 -5.534  -0.442 0.684  HR5  6SA 71  
6SA HR61 1HR6 H 0 0 N N N 6.108  16.462 40.126 -3.080  -0.248 0.202  HR61 6SA 72  
6SA HR62 2HR6 H 0 0 N N N 5.175  17.125 38.880 -2.750  -1.242 1.642  HR62 6SA 73  
6SA H5   H5   H 0 1 N N N 0.397  13.863 42.832 -8.122  -0.271 4.630  H5   6SA 74  
6SA H4   H4   H 0 1 N N N 3.661  14.295 43.983 -6.563  2.655  3.932  H4   6SA 75  
6SA HR6  HR6  H 0 1 N N N 6.108  15.083 38.243 -2.837  -2.474 -0.289 HR6  6SA 76  
6SA HY1  HY1  H 0 1 N N N 6.062  13.707 42.090 -4.126  3.051  2.854  HY1  6SA 77  
6SA HY2  HY2  H 0 1 N N N 7.594  13.907 44.090 -2.723  4.762  1.712  HY2  6SA 78  
6SA HY3  HY3  H 0 1 N N N 6.369  16.728 44.474 -2.868  2.862  -0.675 HY3  6SA 79  
6SA H1   H1   H 0 1 N N N 9.222  15.693 43.816 -0.479  3.625  1.068  H1   6SA 80  
6SA HY5  HY5  H 0 1 N N N 7.143  17.375 42.185 -2.095  1.039  0.910  HY5  6SA 81  
6SA HY61 1HY6 H 0 0 N N N 9.968  16.361 41.421 -0.518  0.345  2.767  HY61 6SA 82  
6SA HY62 2HY6 H 0 0 N N N 8.767  17.157 40.272 0.264   0.529  1.178  HY62 6SA 83  
6SA HY63 3HY6 H 0 0 N N N 9.565  17.981 41.715 0.447   1.798  2.412  HY63 6SA 84  
6SA H3   H3   H 0 1 N N N 5.863  14.019 45.600 -4.997  4.722  1.411  H3   6SA 85  
6SA H2   H2   H 0 1 N N N 7.837  16.659 46.232 -2.788  5.114  -1.118 H2   6SA 86  
6SA HY4  HY4  H 0 1 N N N 8.151  18.291 44.668 0.280   1.596  -0.205 HY4  6SA 87  
6SA HQ1  HQ1  H 0 1 N N N 9.719  17.750 46.224 0.205   4.377  -0.842 HQ1  6SA 88  
6SA HQ2  HQ2  H 0 1 N N N 11.833 19.013 45.766 1.576   4.104  -2.814 HQ2  6SA 89  
6SA H10  H10  H 0 1 N N N 10.784 20.949 45.113 0.112   2.947  -4.154 H10  6SA 90  
6SA HQ3  HQ3  H 0 1 N N N 10.794 19.043 42.836 1.421   1.132  -2.131 HQ3  6SA 91  
6SA H11  H11  H 0 1 N N N 12.801 20.196 42.494 1.251   1.530  -4.382 H11  6SA 92  
6SA HQ4  HQ4  H 0 1 N N N 13.549 18.094 43.684 3.815   2.978  -2.520 HQ4  6SA 93  
6SA HQ6  HQ6  H 0 1 N N N 10.854 15.537 45.445 1.859   3.687  0.868  HQ6  6SA 94  
6SA HQ71 1HQ7 H 0 0 N N N 13.168 15.056 42.908 4.406   1.741  0.681  HQ71 6SA 95  
6SA HQ72 2HQ7 H 0 0 N N N 12.291 14.339 44.140 5.057   3.231  -0.043 HQ72 6SA 96  
6SA HQ7  HQ7  H 0 1 N N N 14.521 14.578 44.729 4.624   3.527  2.155  HQ7  6SA 97  
6SA HW1  HW1  H 0 1 N N N 1.277  20.675 37.402 -9.586  -0.565 -1.805 HW1  6SA 98  
6SA HW2  HW2  H 0 1 N N N 0.668  17.906 36.229 -8.134  -2.767 -3.343 HW2  6SA 99  
6SA HW3  HW3  H 0 1 N N N -1.081 20.015 37.781 -10.682 -2.850 -1.661 HW3  6SA 100 
6SA HW4  HW4  H 0 1 N N N -0.033 17.093 38.379 -7.901  -3.954 -1.045 HW4  6SA 101 
6SA HW5  HW5  H 0 1 N N N 0.373  19.862 39.698 -9.395  -1.547 0.095  HW5  6SA 102 
6SA HW61 1HW6 H 0 0 N N N 2.651  18.257 40.270 -6.642  -2.670 0.779  HW61 6SA 103 
6SA HW62 2HW6 H 0 0 N N N 1.512  19.030 41.367 -8.100  -2.889 1.777  HW62 6SA 104 
6SA H7   H7   H 0 1 N N N -0.542 19.282 34.876 -9.462  -1.397 -4.618 H7   6SA 105 
6SA H8   H8   H 0 1 N N N -2.587 18.367 37.434 -10.496 -4.367 -3.374 H8   6SA 106 
6SA H9   H9   H 0 1 N N N -1.083 17.532 40.393 -9.700  -5.071 -0.161 H9   6SA 107 
6SA H6   H6   H 0 1 N N N 3.507  20.067 36.798 -7.864  0.701  -2.629 H6   6SA 108 
6SA HP1  HP1  H 0 1 N N N 13.721 19.079 41.769 5.164   2.097  -3.166 HP1  6SA 109 
6SA HP2  HP2  H 0 1 N N N 14.041 19.019 39.341 6.679   0.183  -3.653 HP2  6SA 110 
6SA HP3  HP3  H 0 1 N N N 12.493 16.373 39.326 4.804   -1.387 -1.825 HP3  6SA 111 
6SA HP4  HP4  H 0 1 N N N 15.434 17.141 38.650 7.719   -0.581 -1.400 HP4  6SA 112 
6SA HP5  HP5  H 0 1 N N N 14.083 15.382 40.869 5.151   0.461  -0.120 HP5  6SA 113 
6SA HP61 1HP6 H 0 0 N N N 16.255 14.378 40.388 7.077   0.209  1.459  HP61 6SA 114 
6SA HP62 2HP6 H 0 0 N N N 16.404 15.193 41.868 8.066   1.215  0.373  HP62 6SA 115 
6SA HU2  HU2  H 0 1 N N N 11.785 19.197 38.814 4.724   0.447  -4.820 HU2  6SA 116 
6SA H15  H15  H 0 1 N N N 12.946 16.644 37.092 5.758   -2.527 -3.570 H15  6SA 117 
6SA HP6  HP6  H 0 1 N N N 18.143 15.768 40.405 7.047   2.374  2.111  HP6  6SA 118 
6SA HV1  HV1  H 0 1 N N N 16.157 16.372 37.354 7.608   -2.885 -1.465 HV1  6SA 119 
6SA HV2  HV2  H 0 1 N N N 16.089 15.272 35.102 8.168   -4.734 0.105  HV2  6SA 120 
6SA HV3  HV3  H 0 1 N N N 13.819 13.544 36.350 6.631   -3.068 2.152  HV3  6SA 121 
6SA HV4  HV4  H 0 1 N N N 16.663 12.907 35.255 9.611   -3.726 2.014  HV4  6SA 122 
6SA HV5  HV5  H 0 1 N N N 15.433 12.738 38.131 8.112   -1.124 1.467  HV5  6SA 123 
6SA HV61 1HV6 H 0 0 N N N 17.861 12.214 38.800 10.283  -0.866 2.706  HV61 6SA 124 
6SA HV62 2HV6 H 0 0 N N N 18.345 12.208 37.177 11.099  -1.740 1.387  HV62 6SA 125 
6SA H14  H14  H 0 1 N N N 13.948 15.997 34.665 6.126   -4.667 -0.935 H14  6SA 126 
6SA H13  H13  H 0 1 N N N 13.882 12.677 34.224 6.514   -5.347 2.361  H13  6SA 127 
6SA H12  H12  H 0 1 N N N 16.031 10.800 35.987 8.697   -3.434 4.096  H12  6SA 128 
6SA HV6  HV6  H 0 1 N N N 17.754 10.059 37.892 11.189  0.536  1.135  HV6  6SA 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 
6SA CR1 CR2  SING N N 1   
6SA CR1 OR1  SING N N 2   
6SA CR1 OR5  SING N N 3   
6SA CR1 HR1  SING N N 4   
6SA CR2 CR3  SING N N 5   
6SA CR2 OR2  SING N N 6   
6SA CR2 HR2  SING N N 7   
6SA CR3 CR4  SING N N 8   
6SA CR3 OR3  SING N N 9   
6SA CR3 HR3  SING N N 10  
6SA CR4 CR5  SING N N 11  
6SA CR4 OR4  SING N N 12  
6SA CR4 HR4  SING N N 13  
6SA CR5 CR6  SING N N 14  
6SA CR5 OR5  SING N N 15  
6SA CR5 HR5  SING N N 16  
6SA CR6 OR6  SING N N 17  
6SA CR6 HR61 SING N N 18  
6SA CR6 HR62 SING N N 19  
6SA OR1 CW6  SING N N 20  
6SA OR2 H5   SING N N 21  
6SA OR3 H4   SING N N 22  
6SA OR4 CY1  SING N N 23  
6SA OR6 HR6  SING N N 24  
6SA CY1 CY2  SING N N 25  
6SA CY1 OY5  SING N N 26  
6SA CY1 HY1  SING N N 27  
6SA CY2 CY3  SING N N 28  
6SA CY2 OY2  SING N N 29  
6SA CY2 HY2  SING N N 30  
6SA CY3 CY4  SING N N 31  
6SA CY3 OY3  SING N N 32  
6SA CY3 HY3  SING N N 33  
6SA CY4 CY5  SING N N 34  
6SA CY4 NY4  SING N N 35  
6SA CY4 H1   SING N N 36  
6SA CY5 CY6  SING N N 37  
6SA CY5 OY5  SING N N 38  
6SA CY5 HY5  SING N N 39  
6SA CY6 HY61 SING N N 40  
6SA CY6 HY62 SING N N 41  
6SA CY6 HY63 SING N N 42  
6SA OY2 H3   SING N N 43  
6SA OY3 H2   SING N N 44  
6SA NY4 CQ1  SING N N 45  
6SA NY4 HY4  SING N N 46  
6SA CQ1 CQ2  SING N N 47  
6SA CQ1 CQ6  SING N N 48  
6SA CQ1 HQ1  SING N N 49  
6SA CQ2 OQ2  SING N N 50  
6SA CQ2 CQ3  SING N N 51  
6SA CQ2 HQ2  SING N N 52  
6SA OQ2 H10  SING N N 53  
6SA CQ3 OQ3  SING N N 54  
6SA CQ3 CQ4  SING N N 55  
6SA CQ3 HQ3  SING N N 56  
6SA OQ3 H11  SING N N 57  
6SA CQ4 OQ4  SING N N 58  
6SA CQ4 CQ5  SING N N 59  
6SA CQ4 HQ4  SING N N 60  
6SA OQ4 CP1  SING N N 61  
6SA CQ5 CQ6  DOUB N N 62  
6SA CQ5 CQ7  SING N N 63  
6SA CQ6 HQ6  SING N N 64  
6SA CQ7 OQ7  SING N N 65  
6SA CQ7 HQ71 SING N N 66  
6SA CQ7 HQ72 SING N N 67  
6SA OQ7 HQ7  SING N N 68  
6SA CW1 CW2  SING N N 69  
6SA CW1 OW5  SING N N 70  
6SA CW1 OW1  SING N N 71  
6SA CW1 HW1  SING N N 72  
6SA CW2 CW3  SING N N 73  
6SA CW2 OW2  SING N N 74  
6SA CW2 HW2  SING N N 75  
6SA CW3 CW4  SING N N 76  
6SA CW3 OW3  SING N N 77  
6SA CW3 HW3  SING N N 78  
6SA CW4 CW5  SING N N 79  
6SA CW4 OW4  SING N N 80  
6SA CW4 HW4  SING N N 81  
6SA CW5 CW6  SING N N 82  
6SA CW5 OW5  SING N N 83  
6SA CW5 HW5  SING N N 84  
6SA CW6 HW61 SING N N 85  
6SA CW6 HW62 SING N N 86  
6SA OW2 H7   SING N N 87  
6SA OW3 H8   SING N N 88  
6SA OW4 H9   SING N N 89  
6SA OW1 H6   SING N N 90  
6SA CP1 CP2  SING N N 91  
6SA CP1 OP5  SING N N 92  
6SA CP1 HP1  SING N N 93  
6SA CP2 CP3  SING N N 94  
6SA CP2 OU2  SING N N 95  
6SA CP2 HP2  SING N N 96  
6SA CP3 CP4  SING N N 97  
6SA CP3 OP3  SING N N 98  
6SA CP3 HP3  SING N N 99  
6SA CP4 CP5  SING N N 100 
6SA CP4 OP4  SING N N 101 
6SA CP4 HP4  SING N N 102 
6SA CP5 CP6  SING N N 103 
6SA CP5 OP5  SING N N 104 
6SA CP5 HP5  SING N N 105 
6SA CP6 OP6  SING N N 106 
6SA CP6 HP61 SING N N 107 
6SA CP6 HP62 SING N N 108 
6SA OU2 HU2  SING N N 109 
6SA OP3 H15  SING N N 110 
6SA OP4 CV1  SING N N 111 
6SA OP6 HP6  SING N N 112 
6SA CV1 CV2  SING N N 113 
6SA CV1 OV5  SING N N 114 
6SA CV1 HV1  SING N N 115 
6SA CV2 CV3  SING N N 116 
6SA CV2 OV2  SING N N 117 
6SA CV2 HV2  SING N N 118 
6SA CV3 CV4  SING N N 119 
6SA CV3 OV3  SING N N 120 
6SA CV3 HV3  SING N N 121 
6SA CV4 CV5  SING N N 122 
6SA CV4 OV4  SING N N 123 
6SA CV4 HV4  SING N N 124 
6SA CV5 CV6  SING N N 125 
6SA CV5 OV5  SING N N 126 
6SA CV5 HV5  SING N N 127 
6SA CV6 OV6  SING N N 128 
6SA CV6 HV61 SING N N 129 
6SA CV6 HV62 SING N N 130 
6SA OV2 H14  SING N N 131 
6SA OV3 H13  SING N N 132 
6SA OV4 H12  SING N N 133 
6SA OV6 HV6  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 
6SA SMILES           ACDLabs              10.04 O(C4C(=CC(NC3C(OC(OC2C(O)C(O)C(OCC1OC(O)C(O)C(O)C1O)OC2CO)C(O)C3O)C)C(O)C4O)CO)C6OC(C(OC5OC(CO)C(O)C(O)C5O)C(O)C6O)CO 
6SA InChI            InChI                1.02b 
;InChI=1/C37H63NO28/c1-8-15(19(46)26(53)35(59-8)65-31-12(5-41)62-34(28(55)23(31)50)58-7-14-18(45)20(47)25(52)33(57)60-14)38-10-2-9(3-39)30(22(49)16(10)43)64-37-29(56)24(51)32(13(6-42)63-37)66-36-27(54)21(48)17(44)11(4-40)61-36/h2,8,10-57H,3-7H2,1H3/t8-,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-,37-/m1/s1
;
6SA InChIKey         InChI                1.02b MBNITLCAVXHYER-DHAMQIFDBK 
6SA SMILES_CANONICAL CACTVS               3.341 
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]4C=C(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 
6SA SMILES           CACTVS               3.341 C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OC[CH]3O[CH](O)[CH](O)[CH](O)[CH]3O)O[CH]2CO)[CH](O)[CH](O)[CH]1N[CH]4C=C(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 
6SA 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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)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)CO)O)O)O)O)O)CO 
6SA SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)O)O)O)O)CO)O)O)NC4C=C(C(C(C4O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)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 
6SA "SYSTEMATIC NAME" ACDLabs              10.04 
4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-[(4-O-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->6)-beta-D-glucopyranose 
6SA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5R,6S)-4-[(2S,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-5,6-dihydroxy-3-(hydroxymethyl)-1-cyclohex-2-enyl]amino]-3,4-dihydroxy-6-methyl-oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
;
# 
