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}HE XOPYRANOSYL)HEXOPYRANOSE ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-11-18 _chem_comp.pdbx_modified_date 2020-06-17 _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 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" ARE InChI InChI 1.03 "InChI=1S/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 1.03 JUCZMZWYUIRMPL-NPPSNIQKSA-N # # 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ARE "Create component" 2004-11-18 RCSB ARE "Modify descriptor" 2011-06-04 RCSB ARE "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ARE _pdbx_chem_comp_synonyms.name "4-O-(4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}HEXOPYRANOSYL)HEXOPYRANOSE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##