data_LRV # _chem_comp.id LRV _chem_comp.name "(8alpha,9beta,10alpha,13alpha)-13-{[alpha-L-allopyranosyl-(1->2)-[beta-D-mannopyranosyl-(1->3)]-beta-D-allopyranosyl]oxy}kauran-18-oic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H62 O18" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-13 _chem_comp.pdbx_modified_date 2019-06-07 _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 806.888 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LRV _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 6O88 _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 LRV C10 C1 C 0 1 N N R 29.840 -18.138 -8.465 5.359 -3.371 0.605 C10 LRV 1 LRV C15 C2 C 0 1 N N S 24.823 -18.465 -4.997 3.619 3.644 1.970 C15 LRV 2 LRV C20 C3 C 0 1 N N N 28.427 -11.438 -10.225 -2.209 -1.662 -0.671 C20 LRV 3 LRV C21 C4 C 0 1 N N R 30.296 -13.030 -10.027 -1.140 -3.364 0.709 C21 LRV 4 LRV C22 C5 C 0 1 N N R 29.162 -11.223 -11.551 -3.317 -2.418 0.091 C22 LRV 5 LRV C24 C6 C 0 1 N N R 28.656 -12.072 -12.729 -3.694 -1.721 1.382 C24 LRV 6 LRV C11 C7 C 0 1 N N S 28.568 -17.728 -9.194 4.664 -3.157 -0.742 C11 LRV 7 LRV C14 C8 C 0 1 N N S 23.271 -16.362 -5.541 1.853 4.523 0.444 C14 LRV 8 LRV C16 C9 C 0 1 N N R 25.325 -17.513 -3.909 4.089 2.740 0.828 C16 LRV 9 LRV C18 C10 C 0 1 N N N 25.844 -18.122 -2.612 5.600 2.523 0.937 C18 LRV 10 LRV C19 C11 C 0 1 N N S 28.754 -12.800 -9.842 -0.999 -1.887 0.277 C19 LRV 11 LRV C23 C12 C 0 1 N N N 28.007 -13.773 -10.742 -1.241 -0.989 1.496 C23 LRV 12 LRV C25 C13 C 0 1 N N N 25.596 -8.846 -13.438 -6.717 1.148 -0.650 C25 LRV 13 LRV C1 C14 C 0 1 N N S 27.132 -13.047 -7.979 0.416 -0.263 -0.775 C1 LRV 14 LRV O1 O1 O 0 1 N N N 28.490 -13.047 -8.406 0.252 -1.621 -0.359 O1 LRV 15 LRV C2 C15 C 0 1 N N R 27.062 -14.080 -6.824 1.884 -0.010 -1.125 C2 LRV 16 LRV O2 O2 O 0 1 N N N 26.794 -15.363 -7.381 2.693 -0.201 0.037 O2 LRV 17 LRV O5 O3 O 0 1 N N N 26.782 -11.760 -7.578 -0.397 -0.016 -1.924 O5 LRV 18 LRV C5 C16 C 0 1 N N R 25.426 -11.752 -7.197 -0.328 1.327 -2.409 C5 LRV 19 LRV C4 C17 C 0 1 N N R 25.278 -12.458 -5.858 1.111 1.644 -2.825 C4 LRV 20 LRV O4 O4 O 0 1 N N N 23.903 -12.568 -5.560 1.195 3.004 -3.257 O4 LRV 21 LRV C3 C18 C 0 1 N N R 25.939 -13.849 -5.802 2.041 1.429 -1.627 C3 LRV 22 LRV C6 C19 C 0 1 N N N 24.942 -10.291 -7.051 -1.254 1.481 -3.616 C6 LRV 23 LRV O6 O5 O 0 1 N N N 24.856 -9.656 -8.311 -2.610 1.298 -3.203 O6 LRV 24 LRV C7 C20 C 0 1 N N S 27.923 -16.192 -7.659 3.166 -1.539 0.203 C7 LRV 25 LRV C8 C21 C 0 1 N N S 28.802 -16.748 -6.506 3.801 -1.689 1.588 C8 LRV 26 LRV O8 O6 O 0 1 N N N 27.975 -17.295 -5.522 2.813 -1.457 2.594 O8 LRV 27 LRV O11 O7 O 0 1 N N N 28.306 -16.358 -8.989 4.141 -1.828 -0.801 O11 LRV 28 LRV O10 O8 O 0 1 N N N 30.041 -19.536 -8.583 5.833 -4.716 0.691 O10 LRV 29 LRV C9 C22 C 0 1 N N S 29.852 -17.800 -6.965 4.359 -3.108 1.735 C9 LRV 30 LRV O9 O9 O 0 1 N N N 29.696 -19.003 -6.249 3.289 -4.052 1.656 O9 LRV 31 LRV C12 C23 C 0 1 N N N 28.732 -17.899 -10.718 5.672 -3.359 -1.875 C12 LRV 32 LRV O15 O10 O 0 1 N N N 29.715 -18.870 -10.992 4.999 -3.273 -3.132 O15 LRV 33 LRV C13 C24 C 0 1 N N S 24.343 -15.451 -4.936 2.391 3.585 -0.640 C13 LRV 34 LRV O16 O11 O 0 1 N N N 25.053 -14.923 -6.058 1.692 2.339 -0.582 O16 LRV 35 LRV O17 O12 O 0 1 N N N 22.809 -15.773 -6.732 0.447 4.705 0.262 O17 LRV 36 LRV O18 O13 O 0 1 N N N 25.182 -16.095 -3.997 3.786 3.359 -0.424 O18 LRV 37 LRV O19 O14 O 0 1 N N N 24.322 -19.670 -4.459 4.327 4.884 1.920 O19 LRV 38 LRV C17 C25 C 0 1 N N S 23.737 -17.794 -5.842 2.117 3.905 1.820 C17 LRV 39 LRV O20 O15 O 0 1 N N N 22.942 -18.598 -6.695 1.684 4.807 2.840 O20 LRV 40 LRV O21 O16 O 0 1 N N N 27.179 -18.537 -2.846 6.020 1.587 -0.058 O21 LRV 41 LRV C26 C26 C 0 1 N N N 25.677 -10.403 -15.428 -7.411 0.499 1.646 C26 LRV 42 LRV C27 C27 C 0 1 N N N 26.185 -11.533 -12.483 -3.926 0.678 0.692 C27 LRV 43 LRV C28 C28 C 0 1 N N N 28.708 -9.748 -11.552 -4.491 -2.691 -0.828 C28 LRV 44 LRV C29 C29 C 0 1 N N N 28.429 -13.599 -12.242 -2.490 -1.410 2.252 C29 LRV 45 LRV C30 C30 C 0 1 N N N 30.552 -11.934 -11.171 -2.616 -3.746 0.476 C30 LRV 46 LRV C31 C31 C 0 1 N N R 26.513 -9.407 -14.559 -6.983 -0.013 0.271 C31 LRV 47 LRV C32 C32 C 0 1 N N S 27.427 -11.510 -13.429 -4.656 -0.546 1.233 C32 LRV 48 LRV C33 C33 C 0 1 N N N 31.072 -12.731 -8.729 -0.225 -4.249 -0.141 C33 LRV 49 LRV C34 C34 C 0 1 N N N 26.480 -11.668 -15.830 -6.229 0.932 2.502 C34 LRV 50 LRV C35 C35 C 0 1 N N N 28.586 -9.209 -13.026 -5.310 -1.405 -1.024 C35 LRV 51 LRV C36 C36 C 0 1 N N N 27.057 -12.408 -14.619 -5.214 -0.200 2.626 C36 LRV 52 LRV C37 C37 C 0 1 N N S 27.763 -10.114 -14.025 -5.822 -0.977 0.350 C37 LRV 53 LRV C38 C38 C 0 1 N N N 26.947 -8.239 -15.446 -8.202 -0.775 -0.306 C38 LRV 54 LRV O22 O17 O 0 1 N N N 26.089 -8.425 -12.345 -7.698 2.022 -0.928 O22 LRV 55 LRV O23 O18 O 0 1 N N N 24.337 -8.826 -13.607 -5.622 1.294 -1.139 O23 LRV 56 LRV H11 H1 H 0 1 N N N 30.683 -17.609 -8.934 6.199 -2.682 0.695 H11 LRV 57 LRV H22 H2 H 0 1 N N N 25.671 -18.690 -5.661 3.811 3.154 2.925 H22 LRV 58 LRV H42 H3 H 0 1 N N N 28.780 -10.725 -9.465 -2.022 -2.140 -1.644 H42 LRV 59 LRV H37 H4 H 0 1 N N N 27.341 -11.322 -10.359 -2.418 -0.613 -0.823 H37 LRV 60 LRV H57 H5 H 0 1 N N N 30.506 -14.042 -10.402 -0.884 -3.472 1.764 H57 LRV 61 LRV H31 H6 H 0 1 N N N 29.466 -12.106 -13.472 -4.277 -2.482 1.968 H31 LRV 62 LRV H10 H7 H 0 1 N N N 27.729 -18.349 -8.847 3.849 -3.873 -0.848 H10 LRV 63 LRV H19 H8 H 0 1 N N N 22.442 -16.426 -4.821 2.357 5.487 0.374 H19 LRV 64 LRV H21 H9 H 0 1 N N N 26.334 -17.482 -4.346 3.578 1.779 0.891 H21 LRV 65 LRV H26 H10 H 0 1 N N N 25.818 -17.372 -1.807 6.115 3.471 0.785 H26 LRV 66 LRV H27 H11 H 0 1 N N N 25.225 -18.986 -2.328 5.840 2.134 1.926 H27 LRV 67 LRV H36 H12 H 0 1 N N N 26.926 -13.589 -10.650 -0.376 -1.065 2.166 H36 LRV 68 LRV H34 H13 H 0 1 N N N 28.232 -14.801 -10.423 -1.326 0.049 1.174 H34 LRV 69 LRV H1 H14 H 0 1 N N N 26.478 -13.391 -8.794 0.115 0.403 0.034 H1 LRV 70 LRV H2 H15 H 0 1 N N N 28.027 -14.085 -6.297 2.197 -0.704 -1.906 H2 LRV 71 LRV H5 H16 H 0 1 N N N 24.804 -12.262 -7.948 -0.638 2.014 -1.622 H5 LRV 72 LRV H4 H17 H 0 1 N N N 25.763 -11.832 -5.095 1.408 0.984 -3.640 H4 LRV 73 LRV HD H18 H 0 1 N N N 23.794 -13.008 -4.725 0.627 3.213 -4.011 HD LRV 74 LRV H3 H19 H 0 1 N N N 26.372 -13.970 -4.798 3.073 1.599 -1.931 H3 LRV 75 LRV H6C2 H20 H 0 0 N N N 25.652 -9.739 -6.418 -1.135 2.478 -4.040 H6C2 LRV 76 LRV H6C1 H21 H 0 0 N N N 23.949 -10.287 -6.578 -1.000 0.734 -4.368 H6C1 LRV 77 LRV H6 H22 H 0 1 N N N 24.557 -8.762 -8.196 -3.254 1.383 -3.919 H6 LRV 78 LRV H7 H23 H 0 1 N N N 27.304 -17.101 -7.678 2.331 -2.234 0.109 H7 LRV 79 LRV H8 H24 H 0 1 N N N 29.357 -15.899 -6.081 4.609 -0.965 1.698 H8 LRV 80 LRV H9 H25 H 0 1 N N N 28.508 -17.637 -4.814 2.413 -0.578 2.557 H9 LRV 81 LRV H12 H26 H 0 1 N N N 30.836 -19.782 -8.125 6.281 -4.923 1.522 H12 LRV 82 LRV H13 H27 H 0 1 N N N 30.843 -17.381 -6.737 4.862 -3.204 2.697 H13 LRV 83 LRV H14 H28 H 0 1 N N N 29.700 -18.820 -5.317 2.618 -3.944 2.343 H14 LRV 84 LRV H16 H29 H 0 1 N N N 29.035 -16.939 -11.162 6.440 -2.588 -1.820 H16 LRV 85 LRV H15 H30 H 0 1 N N N 27.774 -18.218 -11.154 6.136 -4.341 -1.777 H15 LRV 86 LRV H17 H31 H 0 1 N N N 29.810 -18.969 -11.932 5.579 -3.392 -3.897 H17 LRV 87 LRV H18 H32 H 0 1 N N N 23.821 -14.624 -4.433 2.244 4.039 -1.620 H18 LRV 88 LRV H20 H33 H 0 1 N N N 22.518 -14.886 -6.555 0.207 5.089 -0.592 H20 LRV 89 LRV H23 H34 H 0 1 N N N 24.995 -20.087 -3.934 4.079 5.507 2.617 H23 LRV 90 LRV H24 H35 H 0 1 N N N 24.433 -17.486 -6.637 1.573 2.965 1.908 H24 LRV 91 LRV H25 H36 H 0 1 N N N 23.346 -19.452 -6.793 0.743 5.023 2.801 H25 LRV 92 LRV H28 H37 H 0 1 N N N 27.535 -18.923 -2.054 6.969 1.402 -0.048 H28 LRV 93 LRV H51 H38 H 0 1 N N N 25.354 -9.886 -16.344 -8.087 1.350 1.510 H51 LRV 94 LRV H52 H39 H 0 1 N N N 24.793 -10.716 -14.853 -7.964 -0.292 2.163 H52 LRV 95 LRV H53 H40 H 0 1 N N N 26.383 -10.905 -11.602 -3.625 0.495 -0.340 H53 LRV 96 LRV H54 H41 H 0 1 N N N 25.307 -11.145 -13.021 -4.588 1.543 0.730 H54 LRV 97 LRV H46 H42 H 0 1 N N N 25.989 -12.566 -12.160 -3.041 0.871 1.299 H46 LRV 98 LRV H40 H43 H 0 1 N N N 29.445 -9.142 -11.005 -4.124 -3.038 -1.794 H40 LRV 99 LRV H41 H44 H 0 1 N N N 27.729 -9.670 -11.056 -5.126 -3.459 -0.383 H41 LRV 100 LRV H33 H45 H 0 1 N N N 27.641 -14.041 -12.869 -2.751 -0.626 2.968 H33 LRV 101 LRV H30 H46 H 0 1 N N N 29.370 -14.147 -12.395 -2.252 -2.307 2.841 H30 LRV 102 LRV H29 H47 H 0 1 N N N 30.969 -12.425 -12.063 -2.706 -4.453 -0.344 H29 LRV 103 LRV H48 H48 H 0 1 N N N 31.262 -11.179 -10.803 -3.060 -4.141 1.385 H48 LRV 104 LRV H32 H49 H 0 1 N N N 30.858 -13.512 -7.985 0.813 -3.958 0.018 H32 LRV 105 LRV H35 H50 H 0 1 N N N 32.151 -12.714 -8.943 -0.358 -5.292 0.148 H35 LRV 106 LRV H58 H51 H 0 1 N N N 30.761 -11.753 -8.333 -0.480 -4.129 -1.194 H58 LRV 107 LRV H50 H52 H 0 1 N N N 25.812 -12.351 -16.375 -5.771 1.831 2.100 H50 LRV 108 LRV H49 H53 H 0 1 N N N 27.309 -11.365 -16.486 -6.599 1.175 3.511 H49 LRV 109 LRV H38 H54 H 0 1 N N N 29.603 -9.100 -13.430 -4.682 -0.641 -1.466 H38 LRV 110 LRV H39 H55 H 0 1 N N N 28.100 -8.223 -12.985 -6.142 -1.623 -1.692 H39 LRV 111 LRV H44 H56 H 0 1 N N N 26.309 -13.138 -14.277 -5.699 -1.085 3.039 H44 LRV 112 LRV H45 H57 H 0 1 N N N 27.965 -12.938 -14.943 -4.398 0.108 3.275 H45 LRV 113 LRV H43 H58 H 0 1 N N N 28.419 -10.293 -14.889 -6.225 -1.911 0.820 H43 LRV 114 LRV H47 H59 H 0 1 N N N 27.537 -7.526 -14.852 -9.050 -0.095 -0.388 H47 LRV 115 LRV H55 H60 H 0 1 N N N 27.559 -8.618 -16.278 -7.952 -1.164 -1.293 H55 LRV 116 LRV H56 H61 H 0 1 N N N 26.057 -7.733 -15.847 -8.461 -1.601 0.356 H56 LRV 117 LRV H59 H62 H 0 1 N N N 25.389 -8.135 -11.772 -7.480 2.751 -1.525 H59 LRV 118 # # 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 LRV C34 C26 SING N N 1 LRV C34 C36 SING N N 2 LRV C38 C31 SING N N 3 LRV C26 C31 SING N N 4 LRV C36 C32 SING N N 5 LRV C31 C37 SING N N 6 LRV C31 C25 SING N N 7 LRV C37 C32 SING N N 8 LRV C37 C35 SING N N 9 LRV O23 C25 DOUB N N 10 LRV C25 O22 SING N N 11 LRV C32 C24 SING N N 12 LRV C32 C27 SING N N 13 LRV C35 C28 SING N N 14 LRV C24 C29 SING N N 15 LRV C24 C22 SING N N 16 LRV C29 C23 SING N N 17 LRV C28 C22 SING N N 18 LRV C22 C30 SING N N 19 LRV C22 C20 SING N N 20 LRV C30 C21 SING N N 21 LRV O15 C12 SING N N 22 LRV C23 C19 SING N N 23 LRV C12 C11 SING N N 24 LRV C20 C19 SING N N 25 LRV C21 C19 SING N N 26 LRV C21 C33 SING N N 27 LRV C19 O1 SING N N 28 LRV C11 O11 SING N N 29 LRV C11 C10 SING N N 30 LRV O11 C7 SING N N 31 LRV O10 C10 SING N N 32 LRV C10 C9 SING N N 33 LRV O1 C1 SING N N 34 LRV O6 C6 SING N N 35 LRV C1 O5 SING N N 36 LRV C1 C2 SING N N 37 LRV C7 O2 SING N N 38 LRV C7 C8 SING N N 39 LRV O5 C5 SING N N 40 LRV O2 C2 SING N N 41 LRV C5 C6 SING N N 42 LRV C5 C4 SING N N 43 LRV C9 C8 SING N N 44 LRV C9 O9 SING N N 45 LRV C2 C3 SING N N 46 LRV O17 C14 SING N N 47 LRV O20 C17 SING N N 48 LRV C8 O8 SING N N 49 LRV O16 C3 SING N N 50 LRV O16 C13 SING N N 51 LRV C4 C3 SING N N 52 LRV C4 O4 SING N N 53 LRV C17 C14 SING N N 54 LRV C17 C15 SING N N 55 LRV C14 C13 SING N N 56 LRV C15 O19 SING N N 57 LRV C15 C16 SING N N 58 LRV C13 O18 SING N N 59 LRV O18 C16 SING N N 60 LRV C16 C18 SING N N 61 LRV O21 C18 SING N N 62 LRV C10 H11 SING N N 63 LRV C15 H22 SING N N 64 LRV C20 H42 SING N N 65 LRV C20 H37 SING N N 66 LRV C21 H57 SING N N 67 LRV C24 H31 SING N N 68 LRV C11 H10 SING N N 69 LRV C14 H19 SING N N 70 LRV C16 H21 SING N N 71 LRV C18 H26 SING N N 72 LRV C18 H27 SING N N 73 LRV C23 H36 SING N N 74 LRV C23 H34 SING N N 75 LRV C1 H1 SING N N 76 LRV C2 H2 SING N N 77 LRV C5 H5 SING N N 78 LRV C4 H4 SING N N 79 LRV O4 HD SING N N 80 LRV C3 H3 SING N N 81 LRV C6 H6C2 SING N N 82 LRV C6 H6C1 SING N N 83 LRV O6 H6 SING N N 84 LRV C7 H7 SING N N 85 LRV C8 H8 SING N N 86 LRV O8 H9 SING N N 87 LRV O10 H12 SING N N 88 LRV C9 H13 SING N N 89 LRV O9 H14 SING N N 90 LRV C12 H16 SING N N 91 LRV C12 H15 SING N N 92 LRV O15 H17 SING N N 93 LRV C13 H18 SING N N 94 LRV O17 H20 SING N N 95 LRV O19 H23 SING N N 96 LRV C17 H24 SING N N 97 LRV O20 H25 SING N N 98 LRV O21 H28 SING N N 99 LRV C26 H51 SING N N 100 LRV C26 H52 SING N N 101 LRV C27 H53 SING N N 102 LRV C27 H54 SING N N 103 LRV C27 H46 SING N N 104 LRV C28 H40 SING N N 105 LRV C28 H41 SING N N 106 LRV C29 H33 SING N N 107 LRV C29 H30 SING N N 108 LRV C30 H29 SING N N 109 LRV C30 H48 SING N N 110 LRV C33 H32 SING N N 111 LRV C33 H35 SING N N 112 LRV C33 H58 SING N N 113 LRV C34 H50 SING N N 114 LRV C34 H49 SING N N 115 LRV C35 H38 SING N N 116 LRV C35 H39 SING N N 117 LRV C36 H44 SING N N 118 LRV C36 H45 SING N N 119 LRV C37 H43 SING N N 120 LRV C38 H47 SING N N 121 LRV C38 H55 SING N N 122 LRV C38 H56 SING N N 123 LRV O22 H59 SING N N 124 # # 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 LRV SMILES ACDLabs 12.01 "C7(C(C(C(OC1C(OC(CO)C(C1OC2C(O)C(C(O)C(CO)O2)O)O)OC34CC6(CC3C)C(CC4)C5(C)CCCC(C(O)=O)(C5CC6)C)OC7CO)O)O)O" LRV InChI InChI 1.03 "InChI=1S/C38H62O18/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/h16-33,39-48H,4-15H2,1-3H3,(H,49,50)/t16-,17-,18+,19-,20+,21+,22-,23+,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1" LRV InChIKey InChI 1.03 VDNFPBCVHYOBFH-LNBNFVSXSA-N LRV SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(O)=O)[C@@H]2CC[C@@]1(C3)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" LRV SMILES CACTVS 3.385 "C[CH]1C[C]23CC[CH]4[C](C)(CCC[C]4(C)C(O)=O)[CH]2CC[C]1(C3)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" LRV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@]1(C3)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@H](C([C@@H](C(O6)CO)O)O)O)OC7[C@H]([C@H]([C@H]([C@@H](O7)CO)O)O)O)(CCC[C@@]4(C)C(=O)O)C" LRV SMILES "OpenEye OEToolkits" 2.0.7 "CC1CC23CCC4C(C2CCC1(C3)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)(CCCC4(C)C(=O)O)C" # _pdbx_chem_comp_identifier.comp_id LRV _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-{[alpha-L-allopyranosyl-(1->2)-[beta-D-mannopyranosyl-(1->3)]-beta-D-allopyranosyl]oxy}kauran-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 LRV "Create component" 2019-03-13 RCSB LRV "Initial release" 2019-06-12 RCSB ##