data_IAB
# 
_chem_comp.id                                    IAB 
_chem_comp.name                                  ISO-ACARBOSE 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C25 H43 N O18" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         4,6-DIDEOXY-4-{[4,5,6-TRIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-ALPHA-D-LYXO-HEXOPYRANOSYL-(1->4)-ALPHA-D-THREO-HEXOPYRANOSYL-(1->6)-ALPHA-L-THREO-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                        645.605 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IAB 
_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        1XCX 
_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 
IAB C1X  C1X  C 0 1 N N S 1.520  15.198 39.863 3.731  2.479  -1.011 C1X  IAB 1  
IAB C2X  C2X  C 0 1 N N R 1.822  14.420 41.178 3.121  3.584  -0.146 C2X  IAB 2  
IAB C3X  C3X  C 0 1 N N R 2.927  15.091 41.991 2.018  2.980  0.731  C3X  IAB 3  
IAB C4X  C4X  C 0 1 N N S 4.206  15.167 41.143 1.028  2.234  -0.170 C4X  IAB 4  
IAB C5X  C5X  C 0 1 N N R 3.866  16.020 39.844 1.795  1.232  -1.035 C5X  IAB 5  
IAB C6X  C6X  C 0 1 N N N 5.086  16.157 38.884 0.811  0.460  -1.917 C6X  IAB 6  
IAB O1X  O1X  O 0 1 N N N 0.902  16.461 40.191 4.261  1.454  -0.169 O1X  IAB 7  
IAB O2X  O2X  O 0 1 N N N 0.640  14.322 41.958 4.132  4.157  0.685  O2X  IAB 8  
IAB O3X  O3X  O 0 1 N N N 3.154  14.328 43.165 1.337  4.020  1.435  O3X  IAB 9  
IAB O4X  O4X  O 0 1 N N N 5.229  15.790 41.914 0.076  1.538  0.638  O4X  IAB 10 
IAB O5X  O5X  O 0 1 N N N 2.773  15.363 39.114 2.730  1.923  -1.861 O5X  IAB 11 
IAB O6X  O6X  O 0 1 N N N 5.674  14.899 38.601 1.517  -0.534 -2.662 O6X  IAB 12 
IAB C1Y  C1Y  C 0 1 N N R 6.439  15.070 41.977 -0.960 2.471  0.950  C1Y  IAB 13 
IAB C2Y  C2Y  C 0 1 N N R 6.862  14.787 43.443 -1.805 1.923  2.103  C2Y  IAB 14 
IAB C3Y  C3Y  C 0 1 N N S 7.364  16.064 44.162 -2.398 0.571  1.689  C3Y  IAB 15 
IAB C4Y  C4Y  C 0 1 N N S 8.522  16.704 43.318 -3.143 0.750  0.361  C4Y  IAB 16 
IAB C5Y  C5Y  C 0 1 N N R 7.904  17.080 41.917 -2.196 1.385  -0.660 C5Y  IAB 17 
IAB C6Y  C6Y  C 0 1 N N N 8.946  17.748 41.009 -2.920 1.536  -2.000 C6Y  IAB 18 
IAB O2Y  O2Y  O 0 1 N N N 5.774  14.233 44.161 -0.983 1.752  3.259  O2Y  IAB 19 
IAB O3Y  O3Y  O 0 1 N N N 7.867  15.690 45.428 -3.306 0.117  2.694  O3Y  IAB 20 
IAB N4Y  N4Y  N 0 1 N N N 9.028  17.934 43.985 -3.590 -0.560 -0.132 N4Y  IAB 21 
IAB O5Y  O5Y  O 0 1 N N N 7.432  15.849 41.275 -1.782 2.670  -0.199 O5Y  IAB 22 
IAB C1Z  C1Z  C 0 1 N N S 10.228 17.872 44.990 -4.933 -0.782 0.420  C1Z  IAB 23 
IAB C2Z  C2Z  C 0 1 N N S 11.061 19.119 44.973 -5.166 -2.284 0.597  C2Z  IAB 24 
IAB O2Z  O2Z  O 0 1 N N N 10.246 20.236 45.134 -4.830 -2.975 -0.608 O2Z  IAB 25 
IAB C3Z  C3Z  C 0 1 N N S 11.865 19.202 43.601 -6.646 -2.511 0.926  C3Z  IAB 26 
IAB O3Z  O3Z  O 0 1 N N N 12.625 20.381 43.539 -7.033 -1.682 2.024  O3Z  IAB 27 
IAB C4Z  C4Z  C 0 1 N N R 12.862 17.991 43.430 -7.474 -2.149 -0.309 C4Z  IAB 28 
IAB O4Z  O4Z  O 0 1 N N N 13.244 17.801 42.102 -7.263 -3.133 -1.323 O4Z  IAB 29 
IAB C5Z  C5Z  C 0 1 N N N 12.388 16.647 44.122 -7.064 -0.802 -0.830 C5Z  IAB 30 
IAB C6Z  C6Z  C 0 1 N N N 11.199 16.686 44.797 -5.957 -0.210 -0.516 C6Z  IAB 31 
IAB C7Z  C7Z  C 0 1 N N N 13.187 15.414 44.064 -8.000 -0.096 -1.777 C7Z  IAB 32 
IAB O7Z  O7Z  O 0 1 N N N 14.093 15.574 45.186 -7.435 1.160  -2.157 O7Z  IAB 33 
IAB C1W  C1W  C 0 1 N N R -2.680 17.049 37.005 5.147  -2.270 1.291  C1W  IAB 34 
IAB C2W  C2W  C 0 1 N N R -3.538 16.102 37.904 6.023  -3.272 0.536  C2W  IAB 35 
IAB C3W  C3W  C 0 1 N N S -3.345 16.465 39.412 7.150  -2.514 -0.175 C3W  IAB 36 
IAB C4W  C4W  C 0 1 N N S -1.853 16.331 39.753 6.528  -1.410 -1.038 C4W  IAB 37 
IAB C5W  C5W  C 0 1 N N R -1.029 17.351 38.839 5.615  -0.548 -0.163 C5W  IAB 38 
IAB C6W  C6W  C 0 1 N N N 0.522  17.302 39.066 5.017  0.579  -1.008 C6W  IAB 39 
IAB O2W  O2W  O 0 1 N N N -4.915 16.242 37.573 6.582  -4.209 1.458  O2W  IAB 40 
IAB O3W  O3W  O 0 1 N N N -4.120 15.571 40.209 7.887  -3.416 -1.003 O3W  IAB 41 
IAB O4W  O4W  O 0 1 N N N -1.648 16.633 41.136 7.564  -0.597 -1.594 O4W  IAB 42 
IAB O5W  O5W  O 0 1 N N N -1.282 17.052 37.434 4.563  -1.349 0.371  O5W  IAB 43 
IAB O1W  O1W  O 0 1 N Y N -2.823 16.556 35.680 4.111  -2.972 1.982  O1W  IAB 44 
IAB H1X  H1X  H 0 1 N N N 0.807  14.636 39.216 4.533  2.898  -1.620 H1X  IAB 45 
IAB H2X  H2X  H 0 1 N N N 2.177  13.400 40.900 2.695  4.356  -0.787 H2X  IAB 46 
IAB H3X  H3X  H 0 1 N N N 2.627  16.126 42.277 2.459  2.283  1.445  H3X  IAB 47 
IAB H4X  H4X  H 0 1 N N N 4.565  14.156 40.840 0.510  2.947  -0.811 H4X  IAB 48 
IAB H5X  H5X  H 0 1 N N N 3.577  17.043 40.182 2.328  0.533  -0.391 H5X  IAB 49 
IAB H6X1 1H6X H 0 0 N N N 5.838  16.877 39.283 0.061  -0.021 -1.289 H6X1 IAB 50 
IAB H6X2 2H6X H 0 0 N N N 4.809  16.696 37.948 0.321  1.150  -2.604 H6X2 IAB 51 
IAB H5   H5   H 0 1 N N N 0.824  13.847 42.760 4.804  4.525  0.094  H5   IAB 52 
IAB H4   H4   H 0 1 N N N 3.841  14.745 43.671 1.996  4.461  1.989  H4   IAB 53 
IAB H6X  H6X  H 0 1 N N N 6.418  14.983 38.016 0.862  -0.995 -3.203 H6X  IAB 54 
IAB H1Y  H1Y  H 0 1 N N N 6.322  14.069 41.500 -0.516 3.421  1.247  H1Y  IAB 55 
IAB H2Y  H2Y  H 0 1 N N N 7.708  14.061 43.412 -2.611 2.621  2.328  H2Y  IAB 56 
IAB H3Y  H3Y  H 0 1 N N N 6.533  16.799 44.276 -1.596 -0.157 1.564  H3Y  IAB 57 
IAB H1   H1   H 0 1 N N N 9.375  15.994 43.213 -4.007 1.397  0.512  H1   IAB 58 
IAB H5Y  H5Y  H 0 1 N N N 7.066  17.799 42.074 -1.322 0.747  -0.790 H5Y  IAB 59 
IAB H6Y1 1H6Y H 0 0 N N N 9.857  17.116 40.898 -2.286 2.086  -2.695 H6Y1 IAB 60 
IAB H6Y2 2H6Y H 0 0 N N N 8.509  18.014 40.018 -3.137 0.549  -2.408 H6Y2 IAB 61 
IAB H6Y3 3H6Y H 0 0 N N N 9.411  18.633 41.502 -3.853 2.080  -1.850 H6Y3 IAB 62 
IAB H3   H3   H 0 1 N N N 6.033  14.060 45.059 -0.626 2.623  3.480  H3   IAB 63 
IAB H2   H2   H 0 1 N N N 8.175  16.473 45.869 -2.797 0.032  3.512  H2   IAB 64 
IAB H4Y  H4Y  H 0 1 N N N 8.243  18.384 44.456 -3.698 -0.472 -1.131 H4Y  IAB 65 
IAB H1Z  H1Z  H 0 1 N N N 9.704  17.742 45.966 -5.012 -0.288 1.388  H1Z  IAB 66 
IAB H2Z  H2Z  H 0 1 N N N 11.791 19.093 45.816 -4.548 -2.654 1.416  H2Z  IAB 67 
IAB H10  H10  H 0 1 N N N 10.774 21.026 45.123 -5.006 -3.913 -0.451 H10  IAB 68 
IAB H3Z  H3Z  H 0 1 N N N 11.101 19.179 42.790 -6.809 -3.558 1.182  H3Z  IAB 69 
IAB H11  H11  H 0 1 N N N 13.105 20.431 42.721 -7.973 -1.847 2.182  H11  IAB 70 
IAB H4Z  H4Z  H 0 1 N N N 13.775 18.293 43.995 -8.531 -2.126 -0.041 H4Z  IAB 71 
IAB H12  H12  H 0 1 N N N 13.844 17.072 41.999 -7.808 -2.877 -2.079 H12  IAB 72 
IAB H6Z  H6Z  H 0 1 N N N 11.009 15.684 45.218 -5.757 0.756  -0.956 H6Z  IAB 73 
IAB H7Z1 1H7Z H 0 0 N N N 13.684 15.223 43.084 -8.150 -0.711 -2.665 H7Z1 IAB 74 
IAB H7Z2 2H7Z H 0 0 N N N 12.594 14.470 44.072 -8.958 0.070  -1.285 H7Z2 IAB 75 
IAB H7Z  H7Z  H 0 1 N N N 14.609 14.777 45.149 -8.063 1.578  -2.761 H7Z  IAB 76 
IAB H1W  H1W  H 0 1 N N N -3.021 18.108 37.076 5.758  -1.725 2.011  H1W  IAB 77 
IAB H2W  H2W  H 0 1 N N N -3.207 15.052 37.728 5.418  -3.802 -0.201 H2W  IAB 78 
IAB H3W  H3W  H 0 1 N N N -3.681 17.509 39.615 7.815  -2.070 0.565  H3W  IAB 79 
IAB H4W  H4W  H 0 1 N N N -1.506 15.289 39.560 5.946  -1.860 -1.843 H4W  IAB 80 
IAB H5W  H5W  H 0 1 N N N -1.379 18.370 39.127 6.196  -0.119 0.654  H5W  IAB 81 
IAB H6W1 1H6W H 0 0 N N N 1.052  16.988 38.136 4.365  0.154  -1.771 H6W1 IAB 82 
IAB H6W2 2H6W H 0 0 N N N 0.942  18.329 39.176 5.820  1.140  -1.487 H6W2 IAB 83 
IAB H7   H7   H 0 1 N N N -5.437 15.666 38.120 5.840  -4.657 1.886  H7   IAB 84 
IAB H8   H8   H 0 1 N N N -4.003 15.792 41.126 8.247  -4.098 -0.420 H8   IAB 85 
IAB H9   H9   H 0 1 N N N -0.725 16.550 41.347 8.119  -1.180 -2.130 H9   IAB 86 
IAB H6   H6   H 0 1 N N N -2.301 17.132 35.133 3.586  -2.307 2.448  H6   IAB 87 
# 
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 
IAB C1X C2X  SING N N 1  
IAB C1X O1X  SING N N 2  
IAB C1X O5X  SING N N 3  
IAB C1X H1X  SING N N 4  
IAB C2X C3X  SING N N 5  
IAB C2X O2X  SING N N 6  
IAB C2X H2X  SING N N 7  
IAB C3X C4X  SING N N 8  
IAB C3X O3X  SING N N 9  
IAB C3X H3X  SING N N 10 
IAB C4X C5X  SING N N 11 
IAB C4X O4X  SING N N 12 
IAB C4X H4X  SING N N 13 
IAB C5X C6X  SING N N 14 
IAB C5X O5X  SING N N 15 
IAB C5X H5X  SING N N 16 
IAB C6X O6X  SING N N 17 
IAB C6X H6X1 SING N N 18 
IAB C6X H6X2 SING N N 19 
IAB O1X C6W  SING N N 20 
IAB O2X H5   SING N N 21 
IAB O3X H4   SING N N 22 
IAB O4X C1Y  SING N N 23 
IAB O6X H6X  SING N N 24 
IAB C1Y C2Y  SING N N 25 
IAB C1Y O5Y  SING N N 26 
IAB C1Y H1Y  SING N N 27 
IAB C2Y C3Y  SING N N 28 
IAB C2Y O2Y  SING N N 29 
IAB C2Y H2Y  SING N N 30 
IAB C3Y C4Y  SING N N 31 
IAB C3Y O3Y  SING N N 32 
IAB C3Y H3Y  SING N N 33 
IAB C4Y C5Y  SING N N 34 
IAB C4Y N4Y  SING N N 35 
IAB C4Y H1   SING N N 36 
IAB C5Y C6Y  SING N N 37 
IAB C5Y O5Y  SING N N 38 
IAB C5Y H5Y  SING N N 39 
IAB C6Y H6Y1 SING N N 40 
IAB C6Y H6Y2 SING N N 41 
IAB C6Y H6Y3 SING N N 42 
IAB O2Y H3   SING N N 43 
IAB O3Y H2   SING N N 44 
IAB N4Y C1Z  SING N N 45 
IAB N4Y H4Y  SING N N 46 
IAB C1Z C2Z  SING N N 47 
IAB C1Z C6Z  SING N N 48 
IAB C1Z H1Z  SING N N 49 
IAB C2Z O2Z  SING N N 50 
IAB C2Z C3Z  SING N N 51 
IAB C2Z H2Z  SING N N 52 
IAB O2Z H10  SING N N 53 
IAB C3Z O3Z  SING N N 54 
IAB C3Z C4Z  SING N N 55 
IAB C3Z H3Z  SING N N 56 
IAB O3Z H11  SING N N 57 
IAB C4Z O4Z  SING N N 58 
IAB C4Z C5Z  SING N N 59 
IAB C4Z H4Z  SING N N 60 
IAB O4Z H12  SING N N 61 
IAB C5Z C6Z  DOUB N N 62 
IAB C5Z C7Z  SING N N 63 
IAB C6Z H6Z  SING N N 64 
IAB C7Z O7Z  SING N N 65 
IAB C7Z H7Z1 SING N N 66 
IAB C7Z H7Z2 SING N N 67 
IAB O7Z H7Z  SING N N 68 
IAB C1W C2W  SING N N 69 
IAB C1W O5W  SING N N 70 
IAB C1W O1W  SING N N 71 
IAB C1W H1W  SING N N 72 
IAB C2W C3W  SING N N 73 
IAB C2W O2W  SING N N 74 
IAB C2W H2W  SING N N 75 
IAB C3W C4W  SING N N 76 
IAB C3W O3W  SING N N 77 
IAB C3W H3W  SING N N 78 
IAB C4W C5W  SING N N 79 
IAB C4W O4W  SING N N 80 
IAB C4W H4W  SING N N 81 
IAB C5W C6W  SING N N 82 
IAB C5W O5W  SING N N 83 
IAB C5W H5W  SING N N 84 
IAB C6W H6W1 SING N N 85 
IAB C6W H6W2 SING N N 86 
IAB O2W H7   SING N N 87 
IAB O3W H8   SING N N 88 
IAB O4W H9   SING N N 89 
IAB O1W H6   SING N N 90 
# 
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 
IAB SMILES           ACDLabs              10.04 O(CC1OC(O)C(O)C(O)C1O)C4OC(C(OC3OC(C)C(NC2C=C(CO)C(O)C(O)C2O)C(O)C3O)C(O)C4O)CO 
IAB InChI            InChI                1.02b 
InChI=1/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(29)16(33)13(8)30)15(32)20(37)25(41-6)44-22-9(4-28)43-24(21(38)18(22)35)40-5-10-14(31)17(34)19(36)23(39)42-10/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14-,15+,16+,17+,18-,19-,20-,21-,22-,23-,24+,25-/m1/s1 
IAB InChIKey         InChI                1.02b FZLCJZILHGFQLM-PISLJJGOBX 
IAB 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](O)[C@H]4O 
IAB 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](O)[CH]4O 
IAB 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)CO 
IAB 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)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 
IAB "SYSTEMATIC NAME" ACDLabs              10.04 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->6)-beta-D-glucopyranose 
IAB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-1-cyclohex-2-enyl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol 
# 
