data_AAO # _chem_comp.id AAO _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-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}HEXOPYRANOSYL-(1->4)HEXOPYRANOSYL-(1->4)HEXOPYRANOSE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-11-18 _chem_comp.pdbx_modified_date 2021-03-13 _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 AAO _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 1XH0 _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 AAO C1A C1A C 0 1 N N R 15.893 14.900 37.296 7.727 -2.761 -0.586 C1A AAO 1 AAO C2A C2A C 0 1 N N R 15.434 14.838 35.818 7.541 -4.075 0.177 C2A AAO 2 AAO C3A C3A C 0 1 N N S 14.785 13.474 35.528 7.844 -3.840 1.660 C3A AAO 3 AAO C4A C4A C 0 1 N N S 15.816 12.382 35.839 9.235 -3.207 1.781 C4A AAO 4 AAO C5A C5A C 0 1 N N R 16.261 12.494 37.325 9.294 -1.959 0.898 C5A AAO 5 AAO C6A C6A C 0 1 N N N 17.368 11.457 37.623 10.668 -1.302 1.039 C6A AAO 6 AAO O2A O2A O 0 1 N N N 14.534 15.889 35.550 6.194 -4.527 0.030 O2A AAO 7 AAO O3A O3A O 0 1 N N N 14.425 13.401 34.169 7.821 -5.085 2.361 O3A AAO 8 AAO O4A O4A O 0 1 N N N 15.262 11.103 35.586 9.479 -2.843 3.141 O4A AAO 9 AAO O5A O5A O 0 1 N N N 16.794 13.812 37.576 9.078 -2.321 -0.465 O5A AAO 10 AAO O6A O6A O 0 1 N N N 16.870 10.444 38.465 10.685 -0.071 0.313 O6A AAO 11 AAO C1B C1B C 0 1 N N S 13.587 17.654 41.186 5.284 1.425 -2.117 C1B AAO 12 AAO C2B C2B C 0 1 N N R 13.141 17.911 39.722 5.576 0.191 -2.973 C2B AAO 13 AAO C3B C3B C 0 1 N N R 13.271 16.640 38.861 5.735 -1.027 -2.059 C3B AAO 14 AAO C4B C4B C 0 1 N N S 14.669 16.010 39.022 6.793 -0.706 -0.996 C4B AAO 15 AAO C5B C5B C 0 1 N N R 14.865 15.661 40.525 6.410 0.595 -0.288 C5B AAO 16 AAO C6B C6B C 0 1 N N N 16.229 14.992 40.792 7.443 0.905 0.797 C6B AAO 17 AAO O2B O2B O 0 1 N N N 11.789 18.334 39.713 4.493 -0.030 -3.879 O2B AAO 18 AAO O3B O3B O 0 1 N N N 13.039 16.977 37.504 6.155 -2.157 -2.827 O3B AAO 19 AAO O4B O4B O 0 1 N N N 14.774 14.845 38.198 6.853 -1.769 -0.043 O4B AAO 20 AAO O5B O5B O 0 1 N N N 14.795 16.868 41.293 6.375 1.666 -1.230 O5B AAO 21 AAO O6B O6B O 0 1 N N N 17.284 15.809 40.337 7.045 2.076 1.513 O6B AAO 22 AAO C1C C1C C 0 1 N N R 6.605 14.579 42.221 -3.661 2.536 1.991 C1C AAO 23 AAO C2C C2C C 0 1 N N R 6.907 14.367 43.737 -3.260 3.911 1.452 C2C AAO 24 AAO C3C C3C C 0 1 N N S 7.426 15.660 44.424 -2.270 3.726 0.297 C3C AAO 25 AAO C4C C4C C 0 1 N N S 8.565 16.304 43.616 -1.109 2.852 0.783 C4C AAO 26 AAO C5C C5C C 0 1 N N R 8.069 16.563 42.170 -1.673 1.556 1.371 C5C AAO 27 AAO C6C C6C C 0 1 N N N 9.173 17.182 41.316 -0.519 0.661 1.828 C6C AAO 28 AAO O2C O2C O 0 1 N N N 5.730 13.939 44.402 -4.422 4.598 0.982 O2C AAO 29 AAO O3C O3C O 0 1 N N N 7.890 15.334 45.719 -1.774 5.000 -0.119 O3C AAO 30 AAO O5C O5C O 0 1 N N N 7.652 15.303 41.553 -2.509 1.857 2.486 O5C AAO 31 AAO N4C N4C N 0 1 N N N 9.022 17.567 44.288 -0.225 2.535 -0.346 N4C AAO 32 AAO C1H C1H C 0 1 N N S 10.216 17.456 45.192 0.813 3.574 -0.374 C1H AAO 33 AAO C2H C2H C 0 1 N N S 11.138 18.663 45.005 1.357 3.709 -1.798 C2H AAO 34 AAO C3H C3H C 0 1 N N R 11.713 18.660 43.562 2.183 2.463 -2.126 C3H AAO 35 AAO C4H C4H C 0 1 N N R 12.535 17.332 43.302 3.435 2.469 -1.247 C4H AAO 36 AAO C5H C5H C 0 1 N N N 11.981 16.070 44.044 3.060 2.711 0.186 C5H AAO 37 AAO C6H C6H C 0 1 N N N 10.935 16.131 44.902 1.921 3.195 0.565 C6H AAO 38 AAO C7H C7H C 0 1 N N N 12.613 14.694 43.814 4.071 2.368 1.249 C7H AAO 39 AAO O2H O2H O 0 1 N N N 10.412 19.873 45.276 0.271 3.822 -2.720 O2H AAO 40 AAO O3H O3H O 0 1 N N N 12.551 19.782 43.376 2.563 2.481 -3.504 O3H AAO 41 AAO O4H O4H O 0 1 N N N 12.529 17.036 41.913 4.094 1.206 -1.357 O4H AAO 42 AAO O7H O7H O 0 1 N N N 13.824 14.277 44.438 3.600 2.824 2.519 O7H AAO 43 AAO C1G C1G C 0 1 N N R 1.794 14.354 39.930 -6.826 -1.394 1.510 C1G AAO 44 AAO C2G C2G C 0 1 N N R 1.941 13.849 41.381 -6.790 -0.386 2.662 C2G AAO 45 AAO C3G C3G C 0 1 N N R 3.042 14.635 42.104 -6.154 0.917 2.166 C3G AAO 46 AAO C4G C4G C 0 1 N N S 4.375 14.499 41.348 -4.793 0.592 1.541 C4G AAO 47 AAO C5G C5G C 0 1 N N R 4.152 15.048 39.895 -4.978 -0.490 0.474 C5G AAO 48 AAO C6G C6G C 0 1 N N N 5.416 14.917 39.015 -3.628 -0.800 -0.178 C6G AAO 49 AAO O1G O1G O 0 1 N N N 1.268 15.669 39.890 -7.576 -0.846 0.423 O1G AAO 50 AAO O2G O2G O 0 1 N N N 0.719 14.009 42.078 -8.121 -0.127 3.114 O2G AAO 51 AAO O3G O3G O 0 1 N N N 3.173 14.145 43.423 -5.976 1.815 3.263 O3G AAO 52 AAO O4G O4G O 0 1 N N N 5.364 15.269 42.031 -4.250 1.768 0.939 O4G AAO 53 AAO O5G O5G O 0 1 N N N 3.071 14.330 39.257 -5.498 -1.675 1.073 O5G AAO 54 AAO O6G O6G O 0 1 N N N 5.819 13.564 38.898 -3.810 -1.769 -1.212 O6G AAO 55 AAO C1T C1T C 0 1 N N S -1.571 17.511 37.354 -10.073 -2.989 -2.053 C1T AAO 56 AAO C2T C2T C 0 1 N N R -2.088 16.457 38.373 -9.912 -3.578 -0.649 C2T AAO 57 AAO C3T C3T C 0 1 N N R -1.039 16.236 39.482 -9.334 -2.503 0.279 C3T AAO 58 AAO C4T C4T C 0 1 N N S 0.315 15.848 38.851 -8.050 -1.951 -0.349 C4T AAO 59 AAO C5T C5T C 0 1 N N R 0.759 16.991 37.892 -8.350 -1.486 -1.776 C5T AAO 60 AAO C6T C6T C 0 1 N N N 2.098 16.661 37.212 -7.081 -0.905 -2.401 C6T AAO 61 AAO O1T O1T O 0 1 N Y N -1.557 18.797 37.954 -10.938 -1.853 -1.995 O1T AAO 62 AAO O2T O2T O 0 1 N N N -3.303 16.910 38.954 -11.185 -4.001 -0.157 O2T AAO 63 AAO O3T O3T O 0 1 N N N -1.474 15.206 40.352 -9.037 -3.076 1.554 O3T AAO 64 AAO O5T O5T O 0 1 N N N -0.247 17.184 36.881 -8.801 -2.590 -2.559 O5T AAO 65 AAO O6T O6T O 0 1 N N N 2.608 17.804 36.561 -7.385 -0.376 -3.693 O6T AAO 66 AAO H1A H1A H 0 1 N N N 16.416 15.872 37.451 7.490 -2.917 -1.638 H1A AAO 67 AAO H2A H2A H 0 1 N N N 16.320 14.955 35.151 8.224 -4.827 -0.219 H2A AAO 68 AAO H3A H3A H 0 1 N N N 13.872 13.340 36.153 7.098 -3.168 2.084 H3A AAO 69 AAO H4A H4A H 0 1 N N N 16.706 12.518 35.182 9.990 -3.922 1.454 H4A AAO 70 AAO H5A H5A H 0 1 N N N 15.376 12.306 37.977 8.522 -1.256 1.213 H5A AAO 71 AAO H6A1 1H6A H 0 0 N N N 18.284 11.934 38.042 10.871 -1.106 2.092 H6A1 AAO 72 AAO H6A2 2H6A H 0 0 N N N 17.812 11.041 36.689 11.432 -1.969 0.640 H6A2 AAO 73 AAO H11 H11 H 0 1 N N N 14.253 15.851 34.644 6.046 -4.662 -0.916 H11 AAO 74 AAO H10 H10 H 0 1 N N N 14.024 12.559 33.990 6.930 -5.447 2.259 H10 AAO 75 AAO H9 H9 H 0 1 N N N 15.901 10.427 35.779 9.433 -3.656 3.662 H9 AAO 76 AAO H6A H6A H 0 1 N N N 17.550 9.807 38.648 11.567 0.309 0.428 H6A AAO 77 AAO H1B H1B H 0 1 N N N 13.825 18.650 41.627 5.146 2.291 -2.764 H1B AAO 78 AAO H2B H2B H 0 1 N N N 13.804 18.698 39.292 6.496 0.347 -3.536 H2B AAO 79 AAO H3B H3B H 0 1 N N N 12.517 15.891 39.198 4.785 -1.247 -1.573 H3B AAO 80 AAO H4B H4B H 0 1 N N N 15.466 16.720 38.700 7.766 -0.589 -1.474 H4B AAO 81 AAO H5B H5B H 0 1 N N N 14.062 14.944 40.816 5.427 0.483 0.169 H5B AAO 82 AAO H6B1 1H6B H 0 0 N N N 16.280 13.969 40.352 7.511 0.063 1.485 H6B1 AAO 83 AAO H6B2 2H6B H 0 0 N N N 16.352 14.719 41.866 8.416 1.076 0.334 H6B2 AAO 84 AAO H13 H13 H 0 1 N N N 11.516 18.491 38.817 4.428 0.759 -4.434 H13 AAO 85 AAO H12 H12 H 0 1 N N N 13.119 16.193 36.973 5.462 -2.322 -3.481 H12 AAO 86 AAO H6B H6B H 0 1 N N N 18.124 15.397 40.501 7.678 2.191 2.235 H6B AAO 87 AAO H1C H1C H 0 1 N N N 6.538 13.561 41.772 -4.384 2.660 2.797 H1C AAO 88 AAO H2C H2C H 0 1 N N N 7.707 13.594 43.807 -2.790 4.491 2.246 H2C AAO 89 AAO H3C H3C H 0 1 N N N 6.589 16.394 44.483 -2.771 3.238 -0.540 H3C AAO 90 AAO H4C H4C H 0 1 N N N 9.444 15.619 43.569 -0.546 3.386 1.548 H4C AAO 91 AAO H5C H5C H 0 1 N N N 7.208 17.270 42.225 -2.255 1.036 0.611 H5C AAO 92 AAO H6C1 1H6C H 0 0 N N N 10.099 16.562 41.328 -0.915 -0.182 2.395 H6C1 AAO 93 AAO H6C2 2H6C H 0 0 N N N 8.816 17.368 40.276 0.020 0.290 0.956 H6C2 AAO 94 AAO H6C3 3H6C H 0 0 N N N 9.583 18.108 41.782 0.160 1.236 2.458 H6C3 AAO 95 AAO H6 H6 H 0 1 N N N 5.914 13.810 45.325 -5.019 4.687 1.738 H6 AAO 96 AAO H7 H7 H 0 1 N N N 8.207 16.125 46.139 -2.539 5.518 -0.404 H7 AAO 97 AAO H8 H8 H 0 1 N N N 8.244 17.984 44.799 0.238 1.668 -0.118 H8 AAO 98 AAO H1H H1H H 0 1 N N N 9.894 17.457 46.259 0.382 4.524 -0.060 H1H AAO 99 AAO H2H H2H H 0 1 N N N 11.991 18.604 45.720 1.988 4.595 -1.866 H2H AAO 100 AAO H3H H3H H 0 1 N N N 10.866 18.709 42.839 1.595 1.568 -1.920 H3H AAO 101 AAO H4H H4H H 0 1 N N N 13.557 17.537 43.698 4.108 3.258 -1.582 H4H AAO 102 AAO H6H H6H H 0 1 N N N 10.682 15.152 45.342 1.758 3.336 1.623 H6H AAO 103 AAO H7H1 1H7H H 0 0 N N N 12.746 14.569 42.714 4.213 1.288 1.281 H7H1 AAO 104 AAO H7H2 2H7H H 0 0 N N N 11.837 13.929 44.050 5.020 2.852 1.018 H7H2 AAO 105 AAO H15 H15 H 0 1 N N N 10.984 20.622 45.160 0.659 3.891 -3.603 H15 AAO 106 AAO H14 H14 H 0 1 N N N 12.903 19.780 42.494 1.745 2.477 -4.019 H14 AAO 107 AAO H7H H7H H 0 1 N N N 14.216 13.424 44.295 4.314 2.670 3.153 H7H AAO 108 AAO H1G H1G H 0 1 N N N 1.083 13.671 39.409 -7.299 -2.315 1.849 H1G AAO 109 AAO H2G H2G H 0 1 N N N 2.214 12.768 41.354 -6.198 -0.792 3.482 H2G AAO 110 AAO H3G H3G H 0 1 N N N 2.767 15.715 42.138 -6.800 1.377 1.418 H3G AAO 111 AAO H4G H4G H 0 1 N N N 4.717 13.439 41.300 -4.114 0.230 2.313 H4G AAO 112 AAO H5G H5G H 0 1 N N N 3.905 16.131 39.993 -5.673 -0.133 -0.285 H5G AAO 113 AAO H6G1 1H6G H 0 0 N N N 6.245 15.561 39.390 -3.213 0.113 -0.604 H6G1 AAO 114 AAO H6G2 2H6G H 0 0 N N N 5.271 15.390 38.016 -2.944 -1.194 0.573 H6G2 AAO 115 AAO H2 H2 H 0 1 N N N 0.810 13.698 42.971 -8.483 -0.972 3.416 H2 AAO 116 AAO H1 H1 H 0 1 N N N 3.855 14.632 43.871 -6.855 1.992 3.625 H1 AAO 117 AAO H6G H6G H 0 1 N N N 6.596 13.484 38.357 -2.938 -1.935 -1.596 H6G AAO 118 AAO H1T H1T H 0 1 N N N -2.263 17.509 36.480 -10.506 -3.741 -2.713 H1T AAO 119 AAO H2T H2T H 0 1 N N N -2.266 15.494 37.840 -9.233 -4.430 -0.687 H2T AAO 120 AAO H3T H3T H 0 1 N N N -0.915 17.180 40.063 -10.058 -1.697 0.400 H3T AAO 121 AAO H4T H4T H 0 1 N N N 0.228 14.899 38.273 -7.290 -2.732 -0.373 H4T AAO 122 AAO H5T H5T H 0 1 N N N 0.888 17.920 38.495 -9.125 -0.720 -1.750 H5T AAO 123 AAO H6T1 1H6T H 0 0 N N N 2.011 15.791 36.520 -6.694 -0.109 -1.765 H6T1 AAO 124 AAO H6T2 2H6T H 0 0 N N N 2.834 16.227 37.929 -6.330 -1.690 -2.497 H6T2 AAO 125 AAO H5 H5 H 0 1 N N N -1.241 19.441 37.331 -11.014 -1.513 -2.897 H5 AAO 126 AAO H4 H4 H 0 1 N N N -3.619 16.266 39.577 -11.511 -4.675 -0.769 H4 AAO 127 AAO H3 H3 H 0 1 N N N -0.828 15.070 41.035 -9.871 -3.410 1.912 H3 AAO 128 AAO H6T H6T H 0 1 N N N 3.435 17.600 36.141 -6.560 -0.020 -4.051 H6T AAO 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 AAO C1A C2A SING N N 1 AAO C1A O5A SING N N 2 AAO C1A O4B SING N N 3 AAO C1A H1A SING N N 4 AAO C2A C3A SING N N 5 AAO C2A O2A SING N N 6 AAO C2A H2A SING N N 7 AAO C3A C4A SING N N 8 AAO C3A O3A SING N N 9 AAO C3A H3A SING N N 10 AAO C4A C5A SING N N 11 AAO C4A O4A SING N N 12 AAO C4A H4A SING N N 13 AAO C5A C6A SING N N 14 AAO C5A O5A SING N N 15 AAO C5A H5A SING N N 16 AAO C6A O6A SING N N 17 AAO C6A H6A1 SING N N 18 AAO C6A H6A2 SING N N 19 AAO O2A H11 SING N N 20 AAO O3A H10 SING N N 21 AAO O4A H9 SING N N 22 AAO O6A H6A SING N N 23 AAO C1B C2B SING N N 24 AAO C1B O5B SING N N 25 AAO C1B O4H SING N N 26 AAO C1B H1B SING N N 27 AAO C2B C3B SING N N 28 AAO C2B O2B SING N N 29 AAO C2B H2B SING N N 30 AAO C3B C4B SING N N 31 AAO C3B O3B SING N N 32 AAO C3B H3B SING N N 33 AAO C4B C5B SING N N 34 AAO C4B O4B SING N N 35 AAO C4B H4B SING N N 36 AAO C5B C6B SING N N 37 AAO C5B O5B SING N N 38 AAO C5B H5B SING N N 39 AAO C6B O6B SING N N 40 AAO C6B H6B1 SING N N 41 AAO C6B H6B2 SING N N 42 AAO O2B H13 SING N N 43 AAO O3B H12 SING N N 44 AAO O6B H6B SING N N 45 AAO C1C C2C SING N N 46 AAO C1C O5C SING N N 47 AAO C1C O4G SING N N 48 AAO C1C H1C SING N N 49 AAO C2C C3C SING N N 50 AAO C2C O2C SING N N 51 AAO C2C H2C SING N N 52 AAO C3C C4C SING N N 53 AAO C3C O3C SING N N 54 AAO C3C H3C SING N N 55 AAO C4C C5C SING N N 56 AAO C4C N4C SING N N 57 AAO C4C H4C SING N N 58 AAO C5C C6C SING N N 59 AAO C5C O5C SING N N 60 AAO C5C H5C SING N N 61 AAO C6C H6C1 SING N N 62 AAO C6C H6C2 SING N N 63 AAO C6C H6C3 SING N N 64 AAO O2C H6 SING N N 65 AAO O3C H7 SING N N 66 AAO N4C C1H SING N N 67 AAO N4C H8 SING N N 68 AAO C1H C2H SING N N 69 AAO C1H C6H SING N N 70 AAO C1H H1H SING N N 71 AAO C2H C3H SING N N 72 AAO C2H O2H SING N N 73 AAO C2H H2H SING N N 74 AAO C3H C4H SING N N 75 AAO C3H O3H SING N N 76 AAO C3H H3H SING N N 77 AAO C4H C5H SING N N 78 AAO C4H O4H SING N N 79 AAO C4H H4H SING N N 80 AAO C5H C6H DOUB N N 81 AAO C5H C7H SING N N 82 AAO C6H H6H SING N N 83 AAO C7H O7H SING N N 84 AAO C7H H7H1 SING N N 85 AAO C7H H7H2 SING N N 86 AAO O2H H15 SING N N 87 AAO O3H H14 SING N N 88 AAO O7H H7H SING N N 89 AAO C1G C2G SING N N 90 AAO C1G O1G SING N N 91 AAO C1G O5G SING N N 92 AAO C1G H1G SING N N 93 AAO C2G C3G SING N N 94 AAO C2G O2G SING N N 95 AAO C2G H2G SING N N 96 AAO C3G C4G SING N N 97 AAO C3G O3G SING N N 98 AAO C3G H3G SING N N 99 AAO C4G C5G SING N N 100 AAO C4G O4G SING N N 101 AAO C4G H4G SING N N 102 AAO C5G C6G SING N N 103 AAO C5G O5G SING N N 104 AAO C5G H5G SING N N 105 AAO C6G O6G SING N N 106 AAO C6G H6G1 SING N N 107 AAO C6G H6G2 SING N N 108 AAO O1G C4T SING N N 109 AAO O2G H2 SING N N 110 AAO O3G H1 SING N N 111 AAO O6G H6G SING N N 112 AAO C1T C2T SING N N 113 AAO C1T O1T SING N N 114 AAO C1T O5T SING N N 115 AAO C1T H1T SING N N 116 AAO C2T C3T SING N N 117 AAO C2T O2T SING N N 118 AAO C2T H2T SING N N 119 AAO C3T C4T SING N N 120 AAO C3T O3T SING N N 121 AAO C3T H3T SING N N 122 AAO C4T C5T SING N N 123 AAO C4T H4T SING N N 124 AAO C5T C6T SING N N 125 AAO C5T O5T SING N N 126 AAO C5T H5T SING N N 127 AAO C6T O6T SING N N 128 AAO C6T H6T1 SING N N 129 AAO C6T H6T2 SING N N 130 AAO O1T H5 SING N N 131 AAO O2T H4 SING N N 132 AAO O3T H3 SING N N 133 AAO O6T H6T 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 AAO SMILES ACDLabs 10.04 "O(C1C(OC(O)C(O)C1O)CO)C6OC(C(OC5OC(C)C(NC4C=C(CO)C(OC3OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)C(O)C4O)C(O)C5O)C(O)C6O)CO" AAO SMILES_CANONICAL CACTVS 3.341 "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[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" AAO SMILES CACTVS 3.341 "C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O)O[CH]3CO)[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" AAO 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)CO)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)CO" AAO 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)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)CO" AAO InChI InChI 1.03 "InChI=1S/C37H63NO28/c1-8-15(18(46)25(53)34(58-8)64-31-13(6-42)62-37(28(56)23(31)51)65-30-12(5-41)59-33(57)24(52)21(30)49)38-10-2-9(3-39)29(20(48)16(10)44)63-36-27(55)22(50)32(14(7-43)61-36)66-35-26(54)19(47)17(45)11(4-40)60-35/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" AAO InChIKey InChI 1.03 HAWINQMQXQMONI-OBPZNAFQSA-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 AAO "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->4)-alpha-D-glucopyranose" AAO "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)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxan-3-yl]oxy-4,5-dihydroxy-2-methyl-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 AAO "Create component" 2004-11-18 RCSB AAO "Modify descriptor" 2011-06-04 RCSB AAO "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AAO _pdbx_chem_comp_synonyms.name "4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}HEXOPYRANOSYL-(1->4)HEXOPYRANOSYL-(1->4)HEXOPYRANOSE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##