data_ACG
# 
_chem_comp.id                                    ACG 
_chem_comp.name                                  "MODIFIED ACARBOSE PENTASACCHARIDE" 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C31 H53 N O22" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-07-08 
_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                        791.746 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ACG 
_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        1LWJ 
_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 
ACG C1A  C1A  C 0 1 N N S 12.218 52.258 24.873 2.003  -1.261 3.248   C1A  ACG 1   
ACG C2A  C2A  C 0 1 N N S 12.770 50.841 24.653 1.213  -2.378 3.934   C2A  ACG 2   
ACG C3A  C3A  C 0 1 N N R 13.654 50.803 23.389 -0.104 -1.791 4.455   C3A  ACG 3   
ACG C4A  C4A  C 0 1 N N R 12.922 51.245 22.105 0.216  -0.810 5.585   C4A  ACG 4   
ACG C5A  C5A  C 0 1 N N N 11.718 52.159 22.351 1.290  0.143  5.149   C5A  ACG 5   
ACG C6A  C6A  C 0 1 N N N 10.912 52.647 21.148 1.472  1.409  5.945   C6A  ACG 6   
ACG C7A  C7A  C 0 1 N N N 11.398 52.607 23.631 2.071  -0.055 4.138   C7A  ACG 7   
ACG O2A  O2A  O 0 1 N N N 13.400 50.432 25.834 0.937  -3.421 2.997   O2A  ACG 8   
ACG O3A  O3A  O 0 1 N N N 14.110 49.527 23.157 -0.938 -2.839 4.952   O3A  ACG 9   
ACG O4A  O4A  O 0 1 N N N 13.959 51.749 21.258 -0.960 -0.074 5.923   O4A  ACG 10  
ACG O6A  O6A  O 0 1 N N N 9.567  52.207 21.318 2.457  2.231  5.315   O6A  ACG 11  
ACG C1B  C1B  C 0 1 N N R 13.744 57.405 25.928 3.149  0.398  -1.518  C1B  ACG 12  
ACG C2B  C2B  C 0 1 N N R 12.296 56.790 25.936 3.867  -0.763 -0.827  C2B  ACG 13  
ACG C3B  C3B  C 0 1 N N S 12.338 55.259 26.234 2.912  -1.413 0.180   C3B  ACG 14  
ACG C4B  C4B  C 0 1 N N S 13.238 54.563 25.186 2.373  -0.325 1.117   C4B  ACG 15  
ACG C5B  C5B  C 0 1 N N R 14.662 55.195 25.306 1.769  0.802  0.278   C5B  ACG 16  
ACG C6B  C6B  C 0 1 N N N 15.634 54.603 24.318 1.201  1.878  1.206   C6B  ACG 17  
ACG N4B  N4B  N 0 1 N N N 13.307 53.090 25.414 1.339  -0.897 1.990   N4B  ACG 18  
ACG O2B  O2B  O 0 1 N N N 11.454 57.504 26.833 4.264  -1.728 -1.803  O2B  ACG 19  
ACG O3B  O3B  O 0 1 N N N 11.013 54.758 26.209 3.613  -2.401 0.937   O3B  ACG 20  
ACG O5B  O5B  O 0 1 N N N 14.583 56.654 25.051 2.775  1.378  -0.552  O5B  ACG 21  
ACG C1C  C1C  C 0 1 N N R 17.259 59.877 29.089 0.224  1.600  -5.496  C1C  ACG 22  
ACG C2C  C2C  C 0 1 N N R 15.907 60.365 28.599 1.733  1.830  -5.388  C2C  ACG 23  
ACG C3C  C3C  C 0 1 N N R 14.960 59.185 28.301 2.321  0.827  -4.390  C3C  ACG 24  
ACG C4C  C4C  C 0 1 N N S 15.616 58.258 27.249 1.548  0.936  -3.071  C4C  ACG 25  
ACG C5C  C5C  C 0 1 N N R 16.894 57.731 27.946 0.052  0.774  -3.353  C5C  ACG 26  
ACG C6C  C6C  C 0 1 N N N 17.679 56.780 27.052 -0.725 0.851  -2.038  C6C  ACG 27  
ACG O2C  O2C  O 0 1 N N N 15.410 61.282 29.551 2.340  1.644  -6.668  O2C  ACG 28  
ACG O3C  O3C  O 0 1 N N N 13.737 59.682 27.826 3.700  1.124  -4.162  O3C  ACG 29  
ACG O4C  O4C  O 0 1 N N N 14.450 57.342 27.176 1.979  -0.091 -2.177  O4C  ACG 30  
ACG O5C  O5C  O 0 1 N N N 17.793 58.873 28.223 -0.389 1.811  -4.226  O5C  ACG 31  
ACG O6C  O6C  O 0 1 N N N 18.901 57.354 26.596 -2.117 0.654  -2.296  O6C  ACG 32  
ACG C1D  C1D  C 0 1 N N S 19.000 59.782 34.281 -3.281 -0.973 -8.118  C1D  ACG 33  
ACG C2D  C2D  C 0 1 N N R 17.794 60.731 33.955 -2.884 0.488  -8.335  C2D  ACG 34  
ACG C3D  C3D  C 0 1 N N R 16.994 60.146 32.771 -1.455 0.699  -7.822  C3D  ACG 35  
ACG C4D  C4D  C 0 1 N N S 17.928 59.971 31.561 -1.377 0.210  -6.372  C4D  ACG 36  
ACG C5D  C5D  C 0 1 N N R 19.125 59.020 31.935 -1.888 -1.230 -6.302  C5D  ACG 37  
ACG C6D  C6D  C 0 1 N N N 20.117 58.845 30.788 -1.785 -1.739 -4.862  C6D  ACG 38  
ACG O1D  O1D  O 0 1 N Y N 18.530 58.537 34.740 -2.364 -1.822 -8.813  O1D  ACG 39  
ACG O2D  O2D  O 0 1 N N N 16.958 60.913 35.109 -2.944 0.800  -9.728  O2D  ACG 40  
ACG O3D  O3D  O 0 1 N N N 15.904 61.018 32.437 -1.123 2.088  -7.878  O3D  ACG 41  
ACG O4D  O4D  O 0 1 N N N 17.164 59.424 30.464 -0.021 0.258  -5.924  O4D  ACG 42  
ACG O5D  O5D  O 0 1 N N N 19.857 59.580 33.079 -3.249 -1.281 -6.726  O5D  ACG 43  
ACG O6D  O6D  O 0 1 N N N 21.228 59.710 30.966 -2.199 -3.105 -4.809  O6D  ACG 44  
ACG C1E  C1E  C 0 1 N N R 14.113 50.883 19.974 -1.659 -0.840 6.906   C1E  ACG 45  
ACG C2E  C2E  C 0 1 N N R 15.591 50.485 19.708 -3.086 -0.307 7.046   C2E  ACG 46  
ACG C3E  C3E  C 0 1 N N S 16.353 51.621 18.974 -3.029 1.170  7.450   C3E  ACG 47  
ACG C4E  C4E  C 0 1 N N S 15.564 52.037 17.732 -2.157 1.302  8.704   C4E  ACG 48  
ACG C5E  C5E  C 0 1 N N R 14.173 52.558 18.191 -0.800 0.647  8.438   C5E  ACG 49  
ACG C6E  C6E  C 0 1 N N N 13.307 53.055 17.013 0.090  0.805  9.672   C6E  ACG 50  
ACG O2E  O2E  O 0 1 N N N 16.226 50.249 20.951 -3.770 -0.437 5.798   O2E  ACG 51  
ACG O3E  O3E  O 0 1 N N N 17.643 51.163 18.611 -4.349 1.642  7.728   O3E  ACG 52  
ACG O4E  O4E  O 0 1 N N N 16.284 53.029 17.022 -1.969 2.684  9.013   O4E  ACG 53  
ACG O5E  O5E  O 0 1 N N N 13.480 51.472 18.828 -0.980 -0.738 8.156   O5E  ACG 54  
ACG H1A  H1A  H 0 1 N N N 11.457 52.432 25.669 3.013  -1.611 3.036   H1A  ACG 55  
ACG H2A  H2A  H 0 1 N N N 11.960 50.102 24.448 1.791  -2.777 4.767   H2A  ACG 56  
ACG H3A  H3A  H 0 1 N N N 14.483 51.517 23.599 -0.616 -1.266 3.649   H3A  ACG 57  
ACG H4A  H4A  H 0 1 N N N 12.397 50.403 21.595 0.558  -1.364 6.459   H4A  ACG 58  
ACG H6A1 1H6A H 0 0 N N N 10.990 53.748 20.992 0.526  1.948  5.992   H6A1 ACG 59  
ACG H6A2 2H6A H 0 0 N N N 11.351 52.328 20.174 1.798  1.160  6.955   H6A2 ACG 60  
ACG H7A  H7A  H 0 1 N N N 10.494 53.238 23.661 2.818  0.693  3.920   H7A  ACG 61  
ACG HOA2 2HOA H 0 0 N N N 13.741 49.555 25.698 0.426  -4.093 3.470   HOA2 ACG 62  
ACG HOA3 3HOA H 0 0 N N N 14.654 49.503 22.378 -1.115 -3.432 4.209   HOA3 ACG 63  
ACG HOA6 6HOA H 0 0 N N N 9.065  52.510 20.570 2.485  3.062  5.808   HOA6 ACG 64  
ACG H1B  H1B  H 0 1 N N N 13.567 58.467 25.640 3.816  0.850  -2.253  H1B  ACG 65  
ACG H2B  H2B  H 0 1 N N N 11.853 56.900 24.918 4.747  -0.389 -0.304  H2B  ACG 66  
ACG H3B  H3B  H 0 1 N N N 12.770 55.057 27.241 2.082  -1.879 -0.350  H3B  ACG 67  
ACG H4B  H4B  H 0 1 N N N 12.815 54.712 24.165 3.187  0.067  1.725   H4B  ACG 68  
ACG H5B  H5B  H 0 1 N N N 15.026 54.982 26.337 0.969  0.402  -0.344  H5B  ACG 69  
ACG H6B1 1H6B H 0 0 N N N 16.650 55.054 24.403 0.699  2.642  0.613   H6B1 ACG 70  
ACG H6B2 2H6B H 0 0 N N N 15.676 53.492 24.410 0.487  1.424  1.894   H6B2 ACG 71  
ACG H6B3 3H6B H 0 0 N N N 15.245 54.679 23.275 2.012  2.334  1.774   H6B3 ACG 72  
ACG HN4  HN4  H 0 1 N N N 14.200 52.738 25.068 1.040  -1.759 1.559   HN4  ACG 73  
ACG HOB2 2HOB H 0 0 N N N 10.579 57.132 26.837 4.858  -1.275 -2.417  HOB2 ACG 74  
ACG HOB3 3HOB H 0 0 N N N 11.038 53.825 26.390 3.942  -3.056 0.305   HOB3 ACG 75  
ACG H1C  H1C  H 0 1 N N N 17.975 60.730 29.065 -0.197 2.294  -6.223  H1C  ACG 76  
ACG H2C  H2C  H 0 1 N N N 15.999 60.896 27.622 1.922  2.845  -5.039  H2C  ACG 77  
ACG H3C  H3C  H 0 1 N N N 14.772 58.598 29.230 2.225  -0.183 -4.787  H3C  ACG 78  
ACG H4C  H4C  H 0 1 N N N 15.972 58.590 26.246 1.730  1.912  -2.620  H4C  ACG 79  
ACG H5C  H5C  H 0 1 N N N 16.570 57.199 28.871 -0.122 -0.193 -3.822  H5C  ACG 80  
ACG H6C1 1H6C H 0 0 N N N 17.857 55.803 27.560 -0.369 0.076  -1.359  H6C1 ACG 81  
ACG H6C2 2H6C H 0 0 N N N 17.057 56.424 26.197 -0.575 1.830  -1.583  H6C2 ACG 82  
ACG HOC2 2HOC H 0 0 N N N 14.564 61.587 29.244 1.942  2.293  -7.263  HOC2 ACG 83  
ACG HOC3 3HOC H 0 0 N N N 13.153 58.955 27.642 4.148  1.043  -5.016  HOC3 ACG 84  
ACG HOC6 6HOC H 0 0 N N N 19.390 56.760 26.038 -2.570 0.710  -1.443  HOC6 ACG 85  
ACG H1D  H1D  H 0 1 N N N 19.611 60.263 35.079 -4.288 -1.136 -8.503  H1D  ACG 86  
ACG H2D  H2D  H 0 1 N N N 18.182 61.736 33.668 -3.568 1.136  -7.787  H2D  ACG 87  
ACG H3D  H3D  H 0 1 N N N 16.577 59.152 33.058 -0.758 0.131  -8.438  H3D  ACG 88  
ACG H4D  H4D  H 0 1 N N N 18.353 60.956 31.260 -1.994 0.847  -5.738  H4D  ACG 89  
ACG H5D  H5D  H 0 1 N N N 18.682 58.025 32.175 -1.282 -1.860 -6.953  H5D  ACG 90  
ACG H6D1 1H6D H 0 0 N N N 20.431 57.782 30.667 -0.752 -1.658 -4.522  H6D1 ACG 91  
ACG H6D2 2H6D H 0 0 N N N 19.633 58.986 29.793 -2.428 -1.139 -4.218  H6D2 ACG 92  
ACG HOD1 1HOD H 0 0 N N N 19.260 57.962 34.937 -2.648 -2.732 -8.651  HOD1 ACG 93  
ACG HOD2 2HOD H 0 0 N N N 16.227 61.487 34.911 -3.858 0.654  -10.009 HOD2 ACG 94  
ACG HOD3 3HOD H 0 0 N N N 15.411 60.658 31.708 -1.184 2.353  -8.806  HOD3 ACG 95  
ACG HOD6 6HOD H 0 0 N N N 21.845 59.601 30.252 -2.118 -3.386 -3.887  HOD6 ACG 96  
ACG H1E  H1E  H 0 1 N N N 13.562 49.932 20.167 -1.691 -1.885 6.596   H1E  ACG 97  
ACG H2E  H2E  H 0 1 N N N 15.604 49.572 19.067 -3.614 -0.874 7.813   H2E  ACG 98  
ACG H3E  H3E  H 0 1 N N N 16.461 52.504 19.645 -2.595 1.755  6.638   H3E  ACG 99  
ACG H4E  H4E  H 0 1 N N N 15.417 51.171 17.044 -2.646 0.804  9.541   H4E  ACG 100 
ACG H5E  H5E  H 0 1 N N N 14.339 53.419 18.879 -0.325 1.132  7.584   H5E  ACG 101 
ACG H6E1 1H6E H 0 0 N N N 12.309 53.428 17.342 1.019  0.254  9.522   H6E1 ACG 102 
ACG H6E2 2H6E H 0 0 N N N 13.847 53.826 16.416 0.314  1.860  9.826   H6E2 ACG 103 
ACG H6E3 3H6E H 0 0 N N N 13.201 52.265 16.232 -0.427 0.412  10.546  H6E3 ACG 104 
ACG HOE2 2HOE H 0 0 N N N 17.129 50.005 20.788 -3.776 -1.379 5.580   HOE2 ACG 105 
ACG HOE3 3HOE H 0 0 N N N 18.109 51.858 18.161 -4.863 1.529  6.917   HOE3 ACG 106 
ACG HOE4 4HOE H 0 0 N N N 15.793 53.287 16.250 -1.417 2.721  9.805   HOE4 ACG 107 
# 
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 
ACG C1A C2A  SING N N 1   
ACG C1A C7A  SING N N 2   
ACG C1A N4B  SING N N 3   
ACG C1A H1A  SING N N 4   
ACG C2A C3A  SING N N 5   
ACG C2A O2A  SING N N 6   
ACG C2A H2A  SING N N 7   
ACG C3A C4A  SING N N 8   
ACG C3A O3A  SING N N 9   
ACG C3A H3A  SING N N 10  
ACG C4A C5A  SING N N 11  
ACG C4A O4A  SING N N 12  
ACG C4A H4A  SING N N 13  
ACG C5A C6A  SING N N 14  
ACG C5A C7A  DOUB N N 15  
ACG C6A O6A  SING N N 16  
ACG C6A H6A1 SING N N 17  
ACG C6A H6A2 SING N N 18  
ACG C7A H7A  SING N N 19  
ACG O2A HOA2 SING N N 20  
ACG O3A HOA3 SING N N 21  
ACG O4A C1E  SING N N 22  
ACG O6A HOA6 SING N N 23  
ACG C1B C2B  SING N N 24  
ACG C1B O5B  SING N N 25  
ACG C1B O4C  SING N N 26  
ACG C1B H1B  SING N N 27  
ACG C2B C3B  SING N N 28  
ACG C2B O2B  SING N N 29  
ACG C2B H2B  SING N N 30  
ACG C3B C4B  SING N N 31  
ACG C3B O3B  SING N N 32  
ACG C3B H3B  SING N N 33  
ACG C4B C5B  SING N N 34  
ACG C4B N4B  SING N N 35  
ACG C4B H4B  SING N N 36  
ACG C5B C6B  SING N N 37  
ACG C5B O5B  SING N N 38  
ACG C5B H5B  SING N N 39  
ACG C6B H6B1 SING N N 40  
ACG C6B H6B2 SING N N 41  
ACG C6B H6B3 SING N N 42  
ACG N4B HN4  SING N N 43  
ACG O2B HOB2 SING N N 44  
ACG O3B HOB3 SING N N 45  
ACG C1C C2C  SING N N 46  
ACG C1C O5C  SING N N 47  
ACG C1C O4D  SING N N 48  
ACG C1C H1C  SING N N 49  
ACG C2C C3C  SING N N 50  
ACG C2C O2C  SING N N 51  
ACG C2C H2C  SING N N 52  
ACG C3C C4C  SING N N 53  
ACG C3C O3C  SING N N 54  
ACG C3C H3C  SING N N 55  
ACG C4C C5C  SING N N 56  
ACG C4C O4C  SING N N 57  
ACG C4C H4C  SING N N 58  
ACG C5C C6C  SING N N 59  
ACG C5C O5C  SING N N 60  
ACG C5C H5C  SING N N 61  
ACG C6C O6C  SING N N 62  
ACG C6C H6C1 SING N N 63  
ACG C6C H6C2 SING N N 64  
ACG O2C HOC2 SING N N 65  
ACG O3C HOC3 SING N N 66  
ACG O6C HOC6 SING N N 67  
ACG C1D C2D  SING N N 68  
ACG C1D O1D  SING N N 69  
ACG C1D O5D  SING N N 70  
ACG C1D H1D  SING N N 71  
ACG C2D C3D  SING N N 72  
ACG C2D O2D  SING N N 73  
ACG C2D H2D  SING N N 74  
ACG C3D C4D  SING N N 75  
ACG C3D O3D  SING N N 76  
ACG C3D H3D  SING N N 77  
ACG C4D C5D  SING N N 78  
ACG C4D O4D  SING N N 79  
ACG C4D H4D  SING N N 80  
ACG C5D C6D  SING N N 81  
ACG C5D O5D  SING N N 82  
ACG C5D H5D  SING N N 83  
ACG C6D O6D  SING N N 84  
ACG C6D H6D1 SING N N 85  
ACG C6D H6D2 SING N N 86  
ACG O1D HOD1 SING N N 87  
ACG O2D HOD2 SING N N 88  
ACG O3D HOD3 SING N N 89  
ACG O6D HOD6 SING N N 90  
ACG C1E C2E  SING N N 91  
ACG C1E O5E  SING N N 92  
ACG C1E H1E  SING N N 93  
ACG C2E C3E  SING N N 94  
ACG C2E O2E  SING N N 95  
ACG C2E H2E  SING N N 96  
ACG C3E C4E  SING N N 97  
ACG C3E O3E  SING N N 98  
ACG C3E H3E  SING N N 99  
ACG C4E C5E  SING N N 100 
ACG C4E O4E  SING N N 101 
ACG C4E H4E  SING N N 102 
ACG C5E C6E  SING N N 103 
ACG C5E O5E  SING N N 104 
ACG C5E H5E  SING N N 105 
ACG C6E H6E1 SING N N 106 
ACG C6E H6E2 SING N N 107 
ACG C6E H6E3 SING N N 108 
ACG O2E HOE2 SING N N 109 
ACG O3E HOE3 SING N N 110 
ACG O4E HOE4 SING N N 111 
# 
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 
ACG SMILES           ACDLabs              10.04 O(C1C(OC(O)C(O)C1O)CO)C5OC(C(OC4OC(C)C(NC3C=C(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C3O)C(O)C4O)C(O)C5O)CO 
ACG InChI            InChI                1.02b 
;InChI=1/C31H53NO22/c1-7-13(32-10-3-9(4-33)25(18(40)15(10)37)52-30-23(45)17(39)14(36)8(2)49-30)16(38)22(44)29(48-7)53-27-12(6-35)51-31(24(46)20(27)42)54-26-11(5-34)50-28(47)21(43)19(26)41/h3,7-8,10-47H,4-6H2,1-2H3/t7-,8-,10+,11-,12-,13-,14-,15+,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-/m1/s1
;
ACG InChIKey         InChI                1.02b QWNATFSCUHKKDP-WYKVUHPSBR 
ACG SMILES_CANONICAL CACTVS               3.341 C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](N[C@@H]3[C@@H](C)O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]5CO)[C@H](O)[C@H]3O)C=C2CO)[C@H](O)[C@@H](O)[C@@H]1O 
ACG SMILES           CACTVS               3.341 C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](N[CH]3[CH](C)O[CH](O[CH]4[CH](O)[CH](O)[CH](O[CH]4CO)O[CH]5[CH](O)[CH](O)[CH](O)O[CH]5CO)[CH](O)[CH]3O)C=C2CO)[CH](O)[CH](O)[CH]1O 
ACG 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]4C=C([C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C)O)O)O)CO 
ACG 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(C4O)O)OC5C(C(C(C(O5)C)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 
ACG "SYSTEMATIC NAME" ACDLabs              10.04 
4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-[(6-deoxy-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)-alpha-D-glucopyranose 
ACG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-1-cyclohex-2-enyl]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
;
# 
