data_AUO # _chem_comp.id AUO _chem_comp.name "(8alpha,9beta,10alpha,13alpha)-13-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl]oxy}kaur-16-en-18-oic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H60 O18" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-28 _chem_comp.pdbx_modified_date 2019-07-26 _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 804.872 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AUO _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6INI _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 AUO O6 O1 O 0 1 N N N 27.556 -17.643 -3.316 -5.345 5.004 -0.270 O6 AUO 1 AUO C6 C1 C 0 1 N N N 26.349 -17.395 -2.544 -6.485 4.268 0.177 C6 AUO 2 AUO C5 C2 C 0 1 N N R 25.188 -17.000 -3.432 -6.388 2.825 -0.320 C5 AUO 3 AUO C4 C3 C 0 1 N N S 24.904 -17.822 -4.677 -7.667 2.069 0.052 C4 AUO 4 AUO O4 O2 O 0 1 N N N 24.495 -19.188 -4.455 -8.784 2.672 -0.604 O4 AUO 5 AUO C3 C4 C 0 1 N N S 23.751 -17.117 -5.427 -7.536 0.610 -0.395 C3 AUO 6 AUO O3 O3 O 0 1 N N N 23.372 -17.843 -6.580 -8.696 -0.119 0.011 O3 AUO 7 AUO O5 O4 O 0 1 N N N 25.681 -15.773 -3.953 -5.264 2.186 0.290 O5 AUO 8 AUO C1 C5 C 0 1 N N S 24.771 -14.974 -4.716 -5.065 0.833 -0.126 C1 AUO 9 AUO C2 C6 C 0 1 N N R 24.207 -15.740 -5.898 -6.291 -0.002 0.253 C2 AUO 10 AUO O2 O5 O 0 1 N N N 23.098 -15.061 -6.570 -6.119 -1.342 -0.214 O2 AUO 11 AUO O61 O6 O 0 1 N N N 30.106 -17.943 -11.257 -0.377 -3.588 3.433 O61 AUO 12 AUO C61 C7 C 0 1 N N N 29.113 -17.045 -10.754 -0.580 -4.547 2.394 C61 AUO 13 AUO C51 C8 C 0 1 N N R 29.409 -16.605 -9.334 -1.693 -4.063 1.462 C51 AUO 14 AUO C41 C9 C 0 1 N N S 29.649 -17.788 -8.386 -2.000 -5.148 0.426 C41 AUO 15 AUO O41 O7 O 0 1 N N N 30.887 -18.453 -8.702 -2.478 -6.320 1.090 O41 AUO 16 AUO C31 C10 C 0 1 N N S 29.680 -17.323 -6.950 -3.072 -4.633 -0.539 C31 AUO 17 AUO O31 O8 O 0 1 N N N 29.761 -18.458 -6.050 -3.312 -5.610 -1.553 O31 AUO 18 AUO O51 O9 O 0 1 N N N 28.262 -15.882 -8.916 -1.270 -2.873 0.793 O51 AUO 19 AUO C11 C11 C 0 1 N N S 28.304 -15.355 -7.623 -2.250 -2.319 -0.087 C11 AUO 20 AUO C21 C12 C 0 1 N N R 28.427 -16.526 -6.635 -2.580 -3.334 -1.185 C21 AUO 21 AUO O21 O10 O 0 1 N N N 28.530 -16.025 -5.323 -3.602 -2.806 -2.033 O21 AUO 22 AUO O62 O11 O 0 1 N N N 25.149 -8.835 -8.282 0.440 4.552 1.295 O611 AUO 23 AUO C64 C13 C 0 1 N N N 25.341 -9.408 -6.965 -0.759 3.889 1.700 C611 AUO 24 AUO C52 C14 C 0 1 N N R 25.620 -10.879 -7.221 -1.066 2.750 0.726 C511 AUO 25 AUO C42 C15 C 0 1 N N R 25.467 -11.714 -5.940 -2.414 2.119 1.086 C411 AUO 26 AUO O42 O12 O 0 1 N N N 24.170 -11.547 -5.396 -3.450 3.093 0.945 O411 AUO 27 AUO C32 C16 C 0 1 N N S 25.709 -13.167 -6.271 -2.686 0.942 0.144 C311 AUO 28 AUO O32 O13 O 0 1 N N N 25.663 -13.858 -5.021 -3.907 0.301 0.520 O311 AUO 29 AUO O52 O14 O 0 1 N N N 26.949 -11.095 -7.681 -0.040 1.759 0.812 O511 AUO 30 AUO C62 C17 C 0 1 N N S 27.224 -12.423 -8.124 -0.217 0.657 -0.081 C111 AUO 31 AUO C19 C18 C 0 1 N N N 31.115 -12.846 -9.571 0.760 -0.020 -2.853 C19 AUO 32 AUO C22 C19 C 0 1 N N R 27.067 -13.381 -6.940 -1.530 -0.058 0.247 C211 AUO 33 AUO O22 O15 O 0 1 N N N 27.051 -14.738 -7.410 -1.737 -1.125 -0.680 O211 AUO 34 AUO O11 O16 O 0 1 N N N 25.888 -6.858 -12.438 9.289 -0.008 2.209 O11 AUO 35 AUO C55 C20 C 0 1 N N N 25.696 -7.512 -13.509 8.194 -0.116 1.441 C15 AUO 36 AUO O O17 O 0 1 N N N 24.540 -7.833 -13.885 7.160 -0.521 1.918 O AUO 37 AUO C23 C21 C 0 1 N N R 26.915 -7.910 -14.343 8.253 0.268 -0.012 C212 AUO 38 AUO C15 C22 C 0 1 N N N 26.550 -8.636 -15.622 8.800 1.686 -0.159 C112 AUO 39 AUO C54 C23 C 0 1 N N N 27.544 -6.608 -14.840 9.293 -0.665 -0.682 C14 AUO 40 AUO C53 C24 C 0 1 N N S 27.902 -8.737 -13.483 6.933 0.084 -0.725 C512 AUO 41 AUO C63 C25 C 0 1 N N N 28.292 -8.073 -12.146 6.321 -1.296 -0.495 C612 AUO 42 AUO C7 C26 C 0 1 N N N 29.528 -8.763 -11.611 5.281 -1.518 -1.606 C7 AUO 43 AUO C9 C27 C 0 1 N N R 29.295 -10.244 -11.391 4.194 -0.466 -1.499 C9 AUO 44 AUO C17 C28 C 0 1 N N N 30.657 -10.895 -11.107 3.226 -0.558 -2.706 C17 AUO 45 AUO C14 C29 C 0 1 N N N 30.266 -11.998 -10.148 1.870 -0.138 -2.166 C113 AUO 46 AUO C10 C30 C 0 1 N N N 28.464 -10.531 -10.134 3.260 -0.791 -0.312 C10 AUO 47 AUO C18 C31 C 0 1 N N S 28.798 -11.994 -9.912 2.043 0.108 -0.674 C18 AUO 48 AUO C12 C32 C 0 1 N N N 28.094 -12.790 -11.007 2.458 1.558 -0.427 C12 AUO 49 AUO C13 C33 C 0 1 N N N 28.566 -12.436 -12.403 3.621 1.982 -1.307 C13 AUO 50 AUO C8 C34 C 0 1 N N R 28.727 -10.914 -12.650 4.726 0.951 -1.446 C8 AUO 51 AUO C43 C35 C 0 1 N N S 27.483 -10.188 -13.251 5.891 1.171 -0.488 C412 AUO 52 AUO C16 C36 C 0 1 N N N 26.200 -10.293 -12.384 5.397 1.211 0.954 C16 AUO 53 AUO C33 C37 C 0 1 N N N 27.162 -10.845 -14.573 6.535 2.530 -0.816 C312 AUO 54 AUO C C38 C 0 1 N N N 26.156 -10.080 -15.444 7.746 2.753 0.087 C AUO 55 AUO O19 O18 O 0 1 N N N 28.575 -12.495 -8.594 0.873 -0.256 0.068 O19 AUO 56 AUO H1 H1 H 0 1 N N N 28.263 -17.888 -2.730 -5.340 5.930 0.009 H1 AUO 57 AUO H2 H2 H 0 1 N N N 26.544 -16.582 -1.829 -6.519 4.277 1.266 H2 AUO 58 AUO H3 H3 H 0 1 N N N 26.083 -18.310 -1.995 -7.391 4.728 -0.219 H3 AUO 59 AUO H4 H4 H 0 1 N N N 24.272 -16.862 -2.839 -6.265 2.820 -1.403 H4 AUO 60 AUO H5 H5 H 0 1 N N N 25.796 -17.804 -5.321 -7.813 2.109 1.131 H5 AUO 61 AUO H6 H6 H 0 1 N N N 25.183 -19.654 -3.994 -9.630 2.243 -0.413 H6 AUO 62 AUO H7 H7 H 0 1 N N N 22.898 -17.001 -4.742 -7.441 0.568 -1.480 H7 AUO 63 AUO H8 H8 H 0 1 N N N 23.080 -18.711 -6.327 -8.681 -1.053 -0.240 H8 AUO 64 AUO H9 H9 H 0 1 N N N 23.942 -14.628 -4.082 -4.925 0.803 -1.207 H9 AUO 65 AUO H10 H10 H 0 1 N N N 25.020 -15.886 -6.625 -6.409 -0.005 1.337 H10 AUO 66 AUO H11 H11 H 0 1 N N N 23.382 -14.203 -6.863 -5.347 -1.791 0.157 H11 AUO 67 AUO H12 H12 H 0 1 N N N 29.885 -18.194 -12.146 0.261 -3.864 4.104 H12 AUO 68 AUO H13 H13 H 0 1 N N N 29.078 -16.156 -11.401 0.343 -4.667 1.826 H13 AUO 69 AUO H14 H14 H 0 1 N N N 28.136 -17.550 -10.772 -0.863 -5.504 2.832 H14 AUO 70 AUO H15 H15 H 0 1 N N N 30.298 -15.957 -9.332 -2.589 -3.853 2.046 H15 AUO 71 AUO H16 H16 H 0 1 N N N 28.815 -18.495 -8.504 -1.093 -5.387 -0.130 H16 AUO 72 AUO H17 H17 H 0 1 N N N 31.017 -19.181 -8.105 -2.692 -7.050 0.493 H17 AUO 73 AUO H18 H18 H 0 1 N N N 30.557 -16.674 -6.806 -3.994 -4.440 0.010 H18 AUO 74 AUO H19 H19 H 0 1 N N N 29.780 -18.150 -5.152 -3.981 -5.350 -2.200 H19 AUO 75 AUO H20 H20 H 0 1 N N N 29.139 -14.653 -7.485 -3.154 -2.086 0.476 H20 AUO 76 AUO H21 H21 H 0 1 N N N 27.546 -17.177 -6.738 -1.685 -3.537 -1.774 H21 AUO 77 AUO H22 H22 H 0 1 N N N 28.606 -16.749 -4.712 -3.358 -1.981 -2.476 H22 AUO 78 AUO H23 H23 H 0 1 N N N 24.968 -7.906 -8.200 0.696 5.287 1.869 H23 AUO 79 AUO H24 H24 H 0 1 N N N 26.194 -8.934 -6.456 -0.628 3.483 2.703 H24 AUO 80 AUO H25 H25 H 0 1 N N N 24.435 -9.286 -6.353 -1.585 4.599 1.700 H25 AUO 81 AUO H26 H26 H 0 1 N N N 24.900 -11.249 -7.966 -1.109 3.142 -0.290 H26 AUO 82 AUO H27 H27 H 0 1 N N N 26.226 -11.384 -5.216 -2.386 1.764 2.116 H27 AUO 83 AUO H28 H28 H 0 1 N N N 24.088 -12.068 -4.606 -3.339 3.870 1.510 H28 AUO 84 AUO H29 H29 H 0 1 N N N 24.915 -13.527 -6.942 -2.765 1.306 -0.880 H29 AUO 85 AUO H30 H30 H 0 1 N N N 26.524 -12.717 -8.920 -0.248 1.022 -1.107 H30 AUO 86 AUO H31 H31 H 0 1 N N N 30.748 -13.592 -8.882 0.774 -0.135 -3.927 H31 AUO 87 AUO H32 H32 H 0 1 N N N 32.170 -12.788 -9.792 -0.170 0.192 -2.345 H32 AUO 88 AUO H33 H33 H 0 1 N N N 27.876 -13.217 -6.213 -1.484 -0.458 1.260 H33 AUO 89 AUO H34 H34 H 0 1 N N N 25.053 -6.680 -12.021 9.203 -0.266 3.137 H34 AUO 90 AUO H35 H35 H 0 1 N N N 27.419 -8.600 -16.295 9.622 1.818 0.556 H35 AUO 91 AUO H36 H36 H 0 1 N N N 25.705 -8.106 -16.086 9.217 1.805 -1.162 H36 AUO 92 AUO H37 H37 H 0 1 N N N 27.850 -5.996 -13.979 8.977 -1.702 -0.569 H37 AUO 93 AUO H38 H38 H 0 1 N N N 28.425 -6.839 -15.457 9.370 -0.423 -1.742 H38 AUO 94 AUO H39 H39 H 0 1 N N N 26.810 -6.053 -15.442 10.264 -0.527 -0.206 H39 AUO 95 AUO H40 H40 H 0 1 N N N 28.831 -8.786 -14.069 7.163 0.124 -1.820 H40 AUO 96 AUO H41 H41 H 0 1 N N N 28.504 -7.006 -12.309 7.078 -2.073 -0.571 H41 AUO 97 AUO H42 H42 H 0 1 N N N 27.467 -8.177 -11.425 5.829 -1.356 0.470 H42 AUO 98 AUO H43 H43 H 0 1 N N N 30.348 -8.635 -12.333 5.767 -1.440 -2.578 H43 AUO 99 AUO H44 H44 H 0 1 N N N 29.808 -8.300 -10.653 4.841 -2.508 -1.498 H44 AUO 100 AUO H45 H45 H 0 1 N N N 31.108 -11.301 -12.024 3.551 0.123 -3.488 H45 AUO 101 AUO H46 H46 H 0 1 N N N 31.353 -10.183 -10.639 3.196 -1.584 -3.067 H46 AUO 102 AUO H47 H47 H 0 1 N N N 28.783 -9.908 -9.285 2.973 -1.853 -0.336 H47 AUO 103 AUO H48 H48 H 0 1 N N N 27.389 -10.382 -10.315 3.675 -0.550 0.654 H48 AUO 104 AUO H49 H49 H 0 1 N N N 27.014 -12.592 -10.943 1.597 2.212 -0.643 H49 AUO 105 AUO H50 H50 H 0 1 N N N 28.281 -13.860 -10.836 2.715 1.692 0.624 H50 AUO 106 AUO H51 H51 H 0 1 N N N 27.834 -12.828 -13.125 3.235 2.206 -2.312 H51 AUO 107 AUO H52 H52 H 0 1 N N N 29.540 -12.918 -12.571 4.044 2.910 -0.912 H52 AUO 108 AUO H53 H53 H 0 1 N N N 29.514 -10.823 -13.414 5.166 1.138 -2.460 H53 AUO 109 AUO H54 H54 H 0 1 N N N 26.380 -9.827 -11.404 6.212 1.519 1.609 H54 AUO 110 AUO H55 H55 H 0 1 N N N 25.372 -9.775 -12.890 4.576 1.923 1.037 H55 AUO 111 AUO H56 H56 H 0 1 N N N 25.938 -11.352 -12.244 5.049 0.221 1.247 H56 AUO 112 AUO H57 H57 H 0 1 N N N 26.747 -11.843 -14.368 6.852 2.523 -1.861 H57 AUO 113 AUO H58 H58 H 0 1 N N N 28.099 -10.947 -15.141 5.808 3.321 -0.653 H58 AUO 114 AUO H59 H59 H 0 1 N N N 25.167 -10.122 -14.965 7.458 2.776 1.136 H59 AUO 115 AUO H60 H60 H 0 1 N N N 26.105 -10.559 -16.433 8.178 3.737 -0.153 H60 AUO 116 # # 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 AUO C15 C SING N N 1 AUO C15 C23 SING N N 2 AUO C C33 SING N N 3 AUO C54 C23 SING N N 4 AUO C33 C43 SING N N 5 AUO C23 C55 SING N N 6 AUO C23 C53 SING N N 7 AUO O C55 DOUB N N 8 AUO C55 O11 SING N N 9 AUO C53 C43 SING N N 10 AUO C53 C63 SING N N 11 AUO C43 C8 SING N N 12 AUO C43 C16 SING N N 13 AUO C8 C13 SING N N 14 AUO C8 C9 SING N N 15 AUO C13 C12 SING N N 16 AUO C63 C7 SING N N 17 AUO C7 C9 SING N N 18 AUO C9 C17 SING N N 19 AUO C9 C10 SING N N 20 AUO O61 C61 SING N N 21 AUO C17 C14 SING N N 22 AUO C12 C18 SING N N 23 AUO C61 C51 SING N N 24 AUO C14 C18 SING N N 25 AUO C14 C19 DOUB N N 26 AUO C10 C18 SING N N 27 AUO C18 O19 SING N N 28 AUO C51 O51 SING N N 29 AUO C51 C41 SING N N 30 AUO O51 C11 SING N N 31 AUO O41 C41 SING N N 32 AUO O19 C62 SING N N 33 AUO C41 C31 SING N N 34 AUO O62 C64 SING N N 35 AUO C62 O52 SING N N 36 AUO C62 C22 SING N N 37 AUO O52 C52 SING N N 38 AUO C11 O22 SING N N 39 AUO C11 C21 SING N N 40 AUO O22 C22 SING N N 41 AUO C52 C64 SING N N 42 AUO C52 C42 SING N N 43 AUO C31 C21 SING N N 44 AUO C31 O31 SING N N 45 AUO C22 C32 SING N N 46 AUO C21 O21 SING N N 47 AUO O3 C3 SING N N 48 AUO O2 C2 SING N N 49 AUO C32 C42 SING N N 50 AUO C32 O32 SING N N 51 AUO C42 O42 SING N N 52 AUO C2 C3 SING N N 53 AUO C2 C1 SING N N 54 AUO C3 C4 SING N N 55 AUO O32 C1 SING N N 56 AUO C1 O5 SING N N 57 AUO C4 O4 SING N N 58 AUO C4 C5 SING N N 59 AUO O5 C5 SING N N 60 AUO C5 C6 SING N N 61 AUO O6 C6 SING N N 62 AUO O6 H1 SING N N 63 AUO C6 H2 SING N N 64 AUO C6 H3 SING N N 65 AUO C5 H4 SING N N 66 AUO C4 H5 SING N N 67 AUO O4 H6 SING N N 68 AUO C3 H7 SING N N 69 AUO O3 H8 SING N N 70 AUO C1 H9 SING N N 71 AUO C2 H10 SING N N 72 AUO O2 H11 SING N N 73 AUO O61 H12 SING N N 74 AUO C61 H13 SING N N 75 AUO C61 H14 SING N N 76 AUO C51 H15 SING N N 77 AUO C41 H16 SING N N 78 AUO O41 H17 SING N N 79 AUO C31 H18 SING N N 80 AUO O31 H19 SING N N 81 AUO C11 H20 SING N N 82 AUO C21 H21 SING N N 83 AUO O21 H22 SING N N 84 AUO O62 H23 SING N N 85 AUO C64 H24 SING N N 86 AUO C64 H25 SING N N 87 AUO C52 H26 SING N N 88 AUO C42 H27 SING N N 89 AUO O42 H28 SING N N 90 AUO C32 H29 SING N N 91 AUO C62 H30 SING N N 92 AUO C19 H31 SING N N 93 AUO C19 H32 SING N N 94 AUO C22 H33 SING N N 95 AUO O11 H34 SING N N 96 AUO C15 H35 SING N N 97 AUO C15 H36 SING N N 98 AUO C54 H37 SING N N 99 AUO C54 H38 SING N N 100 AUO C54 H39 SING N N 101 AUO C53 H40 SING N N 102 AUO C63 H41 SING N N 103 AUO C63 H42 SING N N 104 AUO C7 H43 SING N N 105 AUO C7 H44 SING N N 106 AUO C17 H45 SING N N 107 AUO C17 H46 SING N N 108 AUO C10 H47 SING N N 109 AUO C10 H48 SING N N 110 AUO C12 H49 SING N N 111 AUO C12 H50 SING N N 112 AUO C13 H51 SING N N 113 AUO C13 H52 SING N N 114 AUO C8 H53 SING N N 115 AUO C16 H54 SING N N 116 AUO C16 H55 SING N N 117 AUO C16 H56 SING N N 118 AUO C33 H57 SING N N 119 AUO C33 H58 SING N N 120 AUO C H59 SING N N 121 AUO C H60 SING N N 122 # # 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 AUO SMILES ACDLabs 12.01 "OCC1C(O)C(O)C(C(O1)OC2C(C(CO)OC(C2OC3OC(CO)C(C(C3O)O)O)OC76C(=C)/CC5(CCC4C(C(O)=O)(CCCC4(C5CC6)C)C)C7)O)O" AUO InChI InChI 1.03 "InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(49)50)21(37)6-10-38(16,15-37)56-33-30(55-32-28(48)26(46)23(43)18(13-40)52-32)29(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-48H,1,4-15H2,2-3H3,(H,49,50)/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27-,28-,29+,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1" AUO InChIKey InChI 1.03 DRSKVOAJKLUMCL-MMUIXFKXSA-N AUO SMILES_CANONICAL CACTVS 3.385 "C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=C)[C@](CC[C@@H]23)(C4)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(O)=O" AUO SMILES CACTVS 3.385 "C[C]12CCC[C](C)([CH]1CC[C]34CC(=C)[C](CC[CH]23)(C4)O[CH]5O[CH](CO)[CH](O)[CH](O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)[CH]5O[CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O)C(O)=O" AUO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O" AUO SMILES "OpenEye OEToolkits" 2.0.6 "CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)(C)C(=O)O" # _pdbx_chem_comp_identifier.comp_id AUO _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "(8alpha,9beta,10alpha,13alpha)-13-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl]oxy}kaur-16-en-18-oic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AUO "Create component" 2018-11-28 RCSB AUO "Initial release" 2019-07-31 RCSB ##