data_ARE
# 
_chem_comp.id                                    ARE 
_chem_comp.name                                  "ACARBOSE DERIVED PENTASACCHARIDE" 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C31 H53 N O23" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         4-O-(4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}HEXOPYRANOSYL)HEXOPYRANOSE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-11-18 
_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                         5SA 
_chem_comp.formula_weight                        807.745 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ARE 
_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        1XH2 
_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 
ARE C1A  C1A  C 0 1 N N R 15.803 14.896 37.057 6.458   1.574  1.034  C1A  ARE 1   
ARE C2A  C2A  C 0 1 N N R 15.324 14.828 35.578 6.375   3.090  1.228  C2A  ARE 2   
ARE C3A  C3A  C 0 1 N N S 14.731 13.442 35.263 6.170   3.759  -0.134 C3A  ARE 3   
ARE C4A  C4A  C 0 1 N N S 15.783 12.368 35.568 7.275   3.284  -1.085 C4A  ARE 4   
ARE C5A  C5A  C 0 1 N N R 16.252 12.468 37.070 7.290   1.753  -1.105 C5A  ARE 5   
ARE C6A  C6A  C 0 1 N N N 17.384 11.479 37.439 8.369   1.270  -2.077 C6A  ARE 6   
ARE O2A  O2A  O 0 1 N N N 14.389 15.866 35.314 5.275   3.402  2.085  O2A  ARE 7   
ARE O3A  O3A  O 0 1 N N N 14.390 13.376 33.897 6.239   5.179  0.010  O3A  ARE 8   
ARE O4A  O4A  O 0 1 N N N 15.268 11.070 35.292 7.020   3.777  -2.401 O4A  ARE 9   
ARE O5A  O5A  O 0 1 N N N 16.733 13.812 37.334 7.572   1.255  0.201  O5A  ARE 10  
ARE O6A  O6A  O 0 1 N N N 17.018 10.142 37.159 8.304   -0.153 -2.192 O6A  ARE 11  
ARE C1B  C1B  C 0 1 N N S 13.583 17.706 41.056 3.566   -2.608 0.975  C1B  ARE 12  
ARE C2B  C2B  C 0 1 N N R 13.108 17.955 39.577 4.360   -2.083 2.173  C2B  ARE 13  
ARE C3B  C3B  C 0 1 N N R 13.224 16.695 38.685 4.561   -0.572 2.018  C3B  ARE 14  
ARE C4B  C4B  C 0 1 N N S 14.612 16.036 38.827 5.194   -0.302 0.648  C4B  ARE 15  
ARE C5B  C5B  C 0 1 N N R 14.807 15.674 40.327 4.338   -0.960 -0.436 C5B  ARE 16  
ARE C6B  C6B  C 0 1 N N N 16.162 14.984 40.582 4.945   -0.667 -1.809 C6B  ARE 17  
ARE O2B  O2B  O 0 1 N N N 11.759 18.400 39.570 3.637   -2.347 3.378  O2B  ARE 18  
ARE O3B  O3B  O 0 1 N N N 12.999 17.057 37.330 5.425   -0.092 3.049  O3B  ARE 19  
ARE O4B  O4B  O 0 1 N N N 14.691 14.862 37.986 5.256   1.107  0.418  O4B  ARE 20  
ARE O5B  O5B  O 0 1 N N N 14.764 16.875 41.132 4.296   -2.371 -0.228 O5B  ARE 21  
ARE O6B  O6B  O 0 1 N N N 17.237 15.869 40.335 4.098   -1.201 -2.829 O6B  ARE 22  
ARE C1C  C1C  C 0 1 N N R 6.582  14.710 42.030 -5.794  -0.337 -1.427 C1C  ARE 23  
ARE C2C  C2C  C 0 1 N N R 6.869  14.456 43.540 -5.686  -1.863 -1.465 C2C  ARE 24  
ARE C3C  C3C  C 0 1 N N S 7.404  15.714 44.276 -4.580  -2.309 -0.502 C3C  ARE 25  
ARE C4C  C4C  C 0 1 N N S 8.568  16.370 43.495 -3.293  -1.554 -0.852 C4C  ARE 26  
ARE C5C  C5C  C 0 1 N N R 8.065  16.666 42.046 -3.582  -0.052 -0.859 C5C  ARE 27  
ARE C6C  C6C  C 0 1 N N N 9.169  17.299 41.204 -2.294  0.713  -1.173 C6C  ARE 28  
ARE O2C  O2C  O 0 1 N N N 5.684  14.015 44.171 -6.931  -2.440 -1.067 O2C  ARE 29  
ARE O3C  O3C  O 0 1 N N N 7.855  15.336 45.565 -4.367  -3.715 -0.635 O3C  ARE 30  
ARE O5C  O5C  O 0 1 N N N 7.636  15.448 41.392 -4.563  0.246  -1.850 O5C  ARE 31  
ARE N4C  N4C  N 0 1 N N N 8.963  17.663 44.151 -2.261  -1.852 0.151  N4C  ARE 32  
ARE C1H  C1H  C 0 1 N N S 10.128 17.778 45.129 -1.514  -3.016 -0.344 C1H  ARE 33  
ARE C2H  C2H  C 0 1 N N S 10.952 19.020 44.785 -0.935  -3.789 0.843  C2H  ARE 34  
ARE C3H  C3H  C 0 1 N N R 11.570 18.837 43.357 0.194   -2.961 1.461  C3H  ARE 35  
ARE C4H  C4H  C 0 1 N N R 12.469 17.554 43.220 1.349   -2.895 0.459  C4H  ARE 36  
ARE C5H  C5H  C 0 1 N N N 12.018 16.326 44.106 0.837   -2.495 -0.894 C5H  ARE 37  
ARE C6H  C6H  C 0 1 N N N 11.159 16.624 45.143 -0.407  -2.551 -1.245 C6H  ARE 38  
ARE C7H  C7H  C 0 1 N N N 12.701 14.978 44.001 1.835   -1.995 -1.907 C7H  ARE 39  
ARE O2H  O2H  O 0 1 N N N 10.103 20.144 44.788 -1.957  -4.012 1.817  O2H  ARE 40  
ARE O3H  O3H  O 0 1 N N N 12.336 19.981 43.036 0.641   -3.576 2.670  O3H  ARE 41  
ARE O4H  O4H  O 0 1 N N N 12.526 17.136 41.843 2.307   -1.935 0.907  O4H  ARE 42  
ARE O7H  O7H  O 0 1 N N N 13.947 14.846 44.649 1.191   -1.840 -3.173 O7H  ARE 43  
ARE C1G  C1G  C 0 1 N N S 1.728  14.653 39.719 -8.068  3.560  0.884  C1G  ARE 44  
ARE C2G  C2G  C 0 1 N N R 1.879  14.040 41.129 -8.376  3.024  -0.516 C2G  ARE 45  
ARE C3G  C3G  C 0 1 N N R 2.995  14.765 41.896 -7.939  1.557  -0.597 C3G  ARE 46  
ARE C4G  C4G  C 0 1 N N S 4.335  14.664 41.124 -6.470  1.459  -0.169 C4G  ARE 47  
ARE C5G  C5G  C 0 1 N N R 4.112  15.287 39.697 -6.304  2.114  1.204  C5G  ARE 48  
ARE C6G  C6G  C 0 1 N N N 5.363  15.152 38.796 -4.847  1.993  1.654  C6G  ARE 49  
ARE O1G  O1G  O 0 1 N Y N 1.236  15.978 39.786 -8.758  2.772  1.856  O1G  ARE 50  
ARE O2G  O2G  O 0 1 N N N 0.664  14.160 41.843 -9.779  3.120  -0.769 O2G  ARE 51  
ARE O3G  O3G  O 0 1 N N N 3.131  14.199 43.185 -8.080  1.085  -1.938 O3G  ARE 52  
ARE O4G  O4G  O 0 1 N N N 5.336  15.404 41.847 -6.085  0.085  -0.093 O4G  ARE 53  
ARE O5G  O5G  O 0 1 N N N 2.998  14.635 39.033 -6.665  3.492  1.130  O5G  ARE 54  
ARE O6G  O6G  O 0 1 N N N 5.620  13.793 38.473 -4.715  2.502  2.983  O6G  ARE 55  
ARE H1A  H1A  H 0 1 N N N 16.326 15.870 37.200 6.580   1.091  2.003  H1A  ARE 56  
ARE H2A  H2A  H 0 1 N N N 16.203 14.979 34.908 7.301   3.451  1.676  H2A  ARE 57  
ARE H3A  H3A  H 0 1 N N N 13.821 13.274 35.884 5.196   3.479  -0.536 H3A  ARE 58  
ARE H4A  H4A  H 0 1 N N N 16.666 12.543 34.909 8.239   3.653  -0.737 H4A  ARE 59  
ARE H5A  H5A  H 0 1 N N N 15.362 12.208 37.689 6.318   1.385  -1.432 H5A  ARE 60  
ARE H6A1 1H6A H 0 0 N N N 17.701 11.601 38.501 8.205   1.722  -3.056 H6A1 ARE 61  
ARE H6A2 2H6A H 0 0 N N N 18.343 11.752 36.939 9.351   1.560  -1.703 H6A2 ARE 62  
ARE H9   H9   H 0 1 N N N 14.097 15.825 34.411 5.445   2.963  2.929  H9   ARE 63  
ARE H8   H8   H 0 1 N N N 14.024 12.521 33.703 5.528   5.434  0.614  H8   ARE 64  
ARE H7   H7   H 0 1 N N N 15.920 10.405 35.481 7.019   4.742  -2.343 H7   ARE 65  
ARE H6A  H6A  H 0 1 N N N 17.713 9.535  37.386 8.998   -0.415 -2.812 H6A  ARE 66  
ARE H1B  H1B  H 0 1 N N N 13.855 18.704 41.473 3.399   -3.678 1.092  H1B  ARE 67  
ARE H2B  H2B  H 0 1 N N N 13.785 18.733 39.153 5.330   -2.578 2.213  H2B  ARE 68  
ARE H3B  H3B  H 0 1 N N N 12.457 15.956 39.014 3.598   -0.066 2.082  H3B  ARE 69  
ARE H4B  H4B  H 0 1 N N N 15.421 16.730 38.500 6.200   -0.720 0.622  H4B  ARE 70  
ARE H5B  H5B  H 0 1 N N N 13.984 14.974 40.603 3.326   -0.557 -0.393 H5B  ARE 71  
ARE H6B1 1H6B H 0 0 N N N 16.261 14.043 39.993 5.039   0.411  -1.943 H6B1 ARE 72  
ARE H6B2 2H6B H 0 0 N N N 16.215 14.549 41.607 5.930   -1.128 -1.877 H6B2 ARE 73  
ARE H11  H11  H 0 1 N N N 11.472 18.550 38.677 3.533   -3.307 3.436  H11  ARE 74  
ARE H10  H10  H 0 1 N N N 13.070 16.284 36.783 4.989   -0.282 3.891  H10  ARE 75  
ARE H6B  H6B  H 0 1 N N N 18.072 15.444 40.492 4.473   -0.927 -3.676 H6B  ARE 76  
ARE H1C  H1C  H 0 1 N N N 6.520  13.705 41.551 -6.595  -0.013 -2.092 H1C  ARE 77  
ARE H2C  H2C  H 0 1 N N N 7.666  13.679 43.597 -5.441  -2.186 -2.477 H2C  ARE 78  
ARE H3C  H3C  H 0 1 N N N 6.577  16.458 44.355 -4.873  -2.079 0.523  H3C  ARE 79  
ARE H4C  H4C  H 0 1 N N N 9.451  15.689 43.480 -2.944  -1.865 -1.837 H4C  ARE 80  
ARE H5C  H5C  H 0 1 N N N 7.207  17.372 42.133 -3.953  0.251  0.120  H5C  ARE 81  
ARE H6C1 1H6C H 0 0 N N N 10.093 16.674 41.200 -2.524  1.768  -1.318 H6C1 ARE 82  
ARE H6C2 2H6C H 0 0 N N N 8.810  17.510 40.170 -1.596  0.604  -0.342 H6C2 ARE 83  
ARE H6C3 3H6C H 0 0 N N N 9.585  18.212 41.690 -1.844  0.310  -2.080 H6C3 ARE 84  
ARE H4   H4   H 0 1 N N N 5.859  13.860 45.092 -7.597  -2.128 -1.695 H4   ARE 85  
ARE H5   H5   H 0 1 N N N 8.182  16.106 46.015 -5.205  -4.147 -0.418 H5   ARE 86  
ARE H6   H6   H 0 1 N N N 8.135  18.033 44.618 -1.619  -1.073 0.146  H6   ARE 87  
ARE H1H  H1H  H 0 1 N N N 9.618  17.789 46.120 -2.187  -3.665 -0.905 H1H  ARE 88  
ARE H2H  H2H  H 0 1 N N N 11.767 19.163 45.532 -0.542  -4.746 0.499  H2H  ARE 89  
ARE H3H  H3H  H 0 1 N N N 10.718 18.707 42.650 -0.164  -1.953 1.673  H3H  ARE 90  
ARE H4H  H4H  H 0 1 N N N 13.472 17.863 43.598 1.823   -3.874 0.390  H4H  ARE 91  
ARE H6H  H6H  H 0 1 N N N 11.298 15.933 45.991 -0.665  -2.245 -2.248 H6H  ARE 92  
ARE H7H1 1H7H H 0 0 N N N 12.806 14.695 42.928 2.233   -1.034 -1.581 H7H1 ARE 93  
ARE H7H2 2H7H H 0 0 N N N 12.009 14.180 44.356 2.650   -2.713 -1.999 H7H2 ARE 94  
ARE H13  H13  H 0 1 N N N 10.615 20.915 44.574 -1.545  -4.489 2.550  H13  ARE 95  
ARE H12  H12  H 0 1 N N N 12.711 19.870 42.170 -0.116  -3.596 3.271  H12  ARE 96  
ARE H7H  H7H  H 0 1 N N N 14.375 14.001 44.583 1.879   -1.601 -3.809 H7H  ARE 97  
ARE H1G  H1G  H 0 1 N N N 0.992  14.037 39.152 -8.398  4.596  0.956  H1G  ARE 98  
ARE H2G  H2G  H 0 1 N N N 2.140  12.961 41.026 -7.831  3.609  -1.258 H2G  ARE 99  
ARE H3G  H3G  H 0 1 N N N 2.726  15.843 41.995 -8.555  0.955  0.070  H3G  ARE 100 
ARE H4G  H4G  H 0 1 N N N 4.672  13.606 41.023 -5.843  1.974  -0.896 H4G  ARE 101 
ARE H5G  H5G  H 0 1 N N N 3.900  16.371 39.851 -6.949  1.609  1.924  H5G  ARE 102 
ARE H6G1 1H6G H 0 0 N N N 6.254  15.639 39.256 -4.546  0.945  1.635  H6G1 ARE 103 
ARE H6G2 2H6G H 0 0 N N N 5.278  15.782 37.880 -4.210  2.566  0.981  H6G2 ARE 104 
ARE H3   H3   H 0 1 N N N 1.143  16.355 38.919 -8.538  3.142  2.722  H3   ARE 105 
ARE H2   H2   H 0 1 N N N 0.757  13.783 42.710 -10.011 4.057  -0.708 H2   ARE 106 
ARE H1   H1   H 0 1 N N N 3.821  14.647 43.659 -9.016  1.165  -2.166 H1   ARE 107 
ARE H6G  H6G  H 0 1 N N N 6.388  13.710 37.920 -3.784  2.407  3.227  H6G  ARE 108 
# 
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 
ARE C1A C2A  SING N N 1   
ARE C1A O5A  SING N N 2   
ARE C1A O4B  SING N N 3   
ARE C1A H1A  SING N N 4   
ARE C2A C3A  SING N N 5   
ARE C2A O2A  SING N N 6   
ARE C2A H2A  SING N N 7   
ARE C3A C4A  SING N N 8   
ARE C3A O3A  SING N N 9   
ARE C3A H3A  SING N N 10  
ARE C4A C5A  SING N N 11  
ARE C4A O4A  SING N N 12  
ARE C4A H4A  SING N N 13  
ARE C5A C6A  SING N N 14  
ARE C5A O5A  SING N N 15  
ARE C5A H5A  SING N N 16  
ARE C6A O6A  SING N N 17  
ARE C6A H6A1 SING N N 18  
ARE C6A H6A2 SING N N 19  
ARE O2A H9   SING N N 20  
ARE O3A H8   SING N N 21  
ARE O4A H7   SING N N 22  
ARE O6A H6A  SING N N 23  
ARE C1B C2B  SING N N 24  
ARE C1B O5B  SING N N 25  
ARE C1B O4H  SING N N 26  
ARE C1B H1B  SING N N 27  
ARE C2B C3B  SING N N 28  
ARE C2B O2B  SING N N 29  
ARE C2B H2B  SING N N 30  
ARE C3B C4B  SING N N 31  
ARE C3B O3B  SING N N 32  
ARE C3B H3B  SING N N 33  
ARE C4B C5B  SING N N 34  
ARE C4B O4B  SING N N 35  
ARE C4B H4B  SING N N 36  
ARE C5B C6B  SING N N 37  
ARE C5B O5B  SING N N 38  
ARE C5B H5B  SING N N 39  
ARE C6B O6B  SING N N 40  
ARE C6B H6B1 SING N N 41  
ARE C6B H6B2 SING N N 42  
ARE O2B H11  SING N N 43  
ARE O3B H10  SING N N 44  
ARE O6B H6B  SING N N 45  
ARE C1C C2C  SING N N 46  
ARE C1C O5C  SING N N 47  
ARE C1C O4G  SING N N 48  
ARE C1C H1C  SING N N 49  
ARE C2C C3C  SING N N 50  
ARE C2C O2C  SING N N 51  
ARE C2C H2C  SING N N 52  
ARE C3C C4C  SING N N 53  
ARE C3C O3C  SING N N 54  
ARE C3C H3C  SING N N 55  
ARE C4C C5C  SING N N 56  
ARE C4C N4C  SING N N 57  
ARE C4C H4C  SING N N 58  
ARE C5C C6C  SING N N 59  
ARE C5C O5C  SING N N 60  
ARE C5C H5C  SING N N 61  
ARE C6C H6C1 SING N N 62  
ARE C6C H6C2 SING N N 63  
ARE C6C H6C3 SING N N 64  
ARE O2C H4   SING N N 65  
ARE O3C H5   SING N N 66  
ARE N4C C1H  SING N N 67  
ARE N4C H6   SING N N 68  
ARE C1H C2H  SING N N 69  
ARE C1H C6H  SING N N 70  
ARE C1H H1H  SING N N 71  
ARE C2H C3H  SING N N 72  
ARE C2H O2H  SING N N 73  
ARE C2H H2H  SING N N 74  
ARE C3H C4H  SING N N 75  
ARE C3H O3H  SING N N 76  
ARE C3H H3H  SING N N 77  
ARE C4H C5H  SING N N 78  
ARE C4H O4H  SING N N 79  
ARE C4H H4H  SING N N 80  
ARE C5H C6H  DOUB N N 81  
ARE C5H C7H  SING N N 82  
ARE C6H H6H  SING N N 83  
ARE C7H O7H  SING N N 84  
ARE C7H H7H1 SING N N 85  
ARE C7H H7H2 SING N N 86  
ARE O2H H13  SING N N 87  
ARE O3H H12  SING N N 88  
ARE O7H H7H  SING N N 89  
ARE C1G C2G  SING N N 90  
ARE C1G O1G  SING N N 91  
ARE C1G O5G  SING N N 92  
ARE C1G H1G  SING N N 93  
ARE C2G C3G  SING N N 94  
ARE C2G O2G  SING N N 95  
ARE C2G H2G  SING N N 96  
ARE C3G C4G  SING N N 97  
ARE C3G O3G  SING N N 98  
ARE C3G H3G  SING N N 99  
ARE C4G C5G  SING N N 100 
ARE C4G O4G  SING N N 101 
ARE C4G H4G  SING N N 102 
ARE C5G C6G  SING N N 103 
ARE C5G O5G  SING N N 104 
ARE C5G H5G  SING N N 105 
ARE C6G O6G  SING N N 106 
ARE C6G H6G1 SING N N 107 
ARE C6G H6G2 SING N N 108 
ARE O1G H3   SING N N 109 
ARE O2G H2   SING N N 110 
ARE O3G H1   SING N N 111 
ARE O6G H6G  SING N N 112 
# 
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 
ARE SMILES           ACDLabs              10.04 O(C3C(=CC(NC2C(OC(OC1C(O)C(O)C(O)OC1CO)C(O)C2O)C)C(O)C3O)CO)C5OC(C(OC4OC(CO)C(O)C(O)C4O)C(O)C5O)CO 
ARE InChI            InChI                1.02b 
;InChI=1/C31H53NO23/c1-7-13(16(39)22(45)29(49-7)54-26-11(5-35)50-28(48)21(44)19(26)42)32-9-2-8(3-33)25(18(41)14(9)37)53-31-24(47)20(43)27(12(6-36)52-31)55-30-23(46)17(40)15(38)10(4-34)51-30/h2,7,9-48H,3-6H2,1H3/t7-,9+,10-,11-,12-,13-,14+,15-,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-/m1/s1
;
ARE InChIKey         InChI                1.02b JUCZMZWYUIRMPL-NPPSNIQKBQ 
ARE SMILES_CANONICAL CACTVS               3.341 C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]3C=C(CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O 
ARE SMILES           CACTVS               3.341 C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1N[CH]3C=C(CO)[CH](O[CH]4O[CH](CO)[CH](O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[CH](O)[CH]4O)[CH](O)[CH]3O 
ARE 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)CO)O)O)N[C@H]3C=C([C@H]([C@@H]([C@H]3O)O)O[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)O)O)O)O)CO 
ARE SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)NC3C=C(C(C(C3O)O)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)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 
ARE "SYSTEMATIC NAME" ACDLabs              10.04 4-O-(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)-alpha-D-glucopyranose 
ARE "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)-4,5-dihydroxy-2-methyl-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)-1-cyclohex-2-enyl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
;
# 
