data_GR4 # _chem_comp.id GR4 _chem_comp.name "R3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OXO-HEX-4-ENYL)-12,16-DIHYDROXY-14-HYDROXYMETHYL-4,10,13-TRIMETHYL-2,3,4,5,6,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-4-CARBOXYLIC ACID IDOPYRANOSYL ESTER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H56 O14" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 736.843 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GR4 _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 1AWF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 GR4 C1 C1 C 0 1 N N N 3.057 17.189 48.110 2.082 2.236 -0.115 C1 GR4 1 GR4 C2 C2 C 0 1 N N N 2.246 16.063 47.505 2.561 2.675 -1.494 C2 GR4 2 GR4 C3 C3 C 0 1 N N R 2.504 14.760 48.224 2.075 1.689 -2.550 C3 GR4 3 GR4 C4 C4 C 0 1 N N S 2.165 14.941 49.741 0.547 1.621 -2.563 C4 GR4 4 GR4 C5 C5 C 0 1 N N R 2.773 16.243 50.389 -0.013 1.337 -1.185 C5 GR4 5 GR4 C6 C6 C 0 1 N N N 2.386 16.528 51.854 -1.539 1.403 -1.170 C6 GR4 6 GR4 C7 C7 C 0 1 N N N 2.802 17.894 52.325 -2.063 1.163 0.218 C7 GR4 7 GR4 C8 C8 C 0 1 N N N 3.468 18.764 51.547 -1.333 1.244 1.289 C8 GR4 8 GR4 C9 C9 C 0 1 N N S 3.766 18.455 50.105 0.149 1.504 1.254 C9 GR4 9 GR4 C10 C10 C 0 1 N N R 2.689 17.515 49.561 0.556 2.187 -0.055 C10 GR4 10 GR4 C11 C11 C 0 1 N N N 4.045 19.694 49.251 0.594 2.251 2.497 C11 GR4 11 GR4 C12 C12 C 0 1 N N S 5.157 20.581 49.802 0.266 1.479 3.786 C12 GR4 12 GR4 C13 C13 C 0 1 N N S 5.338 20.428 51.336 -0.868 0.514 3.598 C13 GR4 13 GR4 C14 C14 C 0 1 N N S 3.942 20.129 52.000 -1.949 1.083 2.648 C14 GR4 14 GR4 C15 C15 C 0 1 N N N 4.234 20.320 53.492 -3.044 0.009 2.751 C15 GR4 15 GR4 C16 C16 C 0 1 N N S 5.335 21.396 53.545 -3.030 -0.373 4.255 C16 GR4 16 GR4 C17 C17 C 0 1 N N S 5.754 21.731 52.095 -1.708 0.184 4.843 C17 GR4 17 GR4 C18 C18 C 0 1 N N N 6.357 19.311 51.718 -0.332 -0.825 3.079 C18 GR4 18 GR4 C19 C19 C 0 1 N N N 1.300 18.195 49.637 -0.010 3.603 -0.063 C19 GR4 19 GR4 C22 C22 C 0 1 N N N 7.453 22.951 50.474 0.166 -0.270 6.430 C22 GR4 20 GR4 C23 C23 C 0 1 N N N 8.841 22.868 49.949 0.968 -1.358 7.096 C23 GR4 21 GR4 C24 C24 C 0 1 N N N 9.208 23.489 48.693 2.149 -1.015 7.889 C24 GR4 22 GR4 C25 C25 C 0 1 N N N 10.128 22.966 47.864 3.033 -1.961 8.213 C25 GR4 23 GR4 C26 C26 C 0 1 N N N 10.407 23.614 46.558 4.103 -1.673 9.234 C26 GR4 24 GR4 C27 C27 C 0 1 N N N 10.875 21.685 48.098 2.961 -3.316 7.558 C27 GR4 25 GR4 C28 C28 C 0 1 N N N 2.772 21.129 51.688 -2.504 2.429 3.145 C28 GR4 26 GR4 C29 C29 C 0 1 N N N 2.613 13.676 50.508 0.166 0.469 -3.484 C29 GR4 27 GR4 C30 C30 C 0 1 N N N 0.622 14.933 49.914 -0.011 2.901 -3.182 C30 GR4 28 GR4 O31 O31 O 0 1 N N N 1.849 13.000 51.127 -0.471 -0.461 -3.053 O31 GR4 29 GR4 O32 O32 O 0 1 N N N 4.820 22.516 54.205 -4.152 0.203 4.925 O32 GR4 30 GR4 O33 O33 O 0 1 N N N 8.127 23.442 53.804 -2.234 -2.669 6.613 O33 GR4 31 GR4 O34 O34 O 0 1 N N N 3.915 13.388 50.433 0.539 0.489 -4.773 O34 GR4 32 GR4 O35 O35 O 0 1 N N N 9.701 22.258 50.527 0.635 -2.518 6.975 O35 GR4 33 GR4 O36 O36 O 0 1 N N N 3.884 14.384 47.957 2.615 0.368 -2.278 O36 GR4 34 GR4 C37 C37 C 0 1 N N N 4.291 13.913 46.764 3.793 0.001 -2.807 C37 GR4 35 GR4 C38 C38 C 0 1 N N N 5.800 13.896 46.640 4.352 -1.368 -2.525 C38 GR4 36 GR4 O39 O39 O 0 1 N N N 3.600 13.525 45.874 4.405 0.770 -3.510 O39 GR4 37 GR4 O1 O1 O 0 1 N N N 1.667 21.151 52.156 -3.600 2.827 2.320 O1 GR4 38 GR4 O2 O2 O 0 1 N N N 6.357 20.309 49.105 1.437 0.763 4.203 O2 GR4 39 GR4 O3 O3 O 0 1 N N N 5.273 11.490 50.491 -1.245 -0.724 -5.701 O3 GR4 40 GR4 C32 C32 C 0 1 N N R 4.381 12.246 49.701 0.175 -0.608 -5.651 C32 GR4 41 GR4 C33 C33 C 0 1 N N S 3.325 11.275 49.113 0.723 -0.340 -7.054 C33 GR4 42 GR4 C34 C34 C 0 1 N N R 4.087 10.350 48.141 0.364 -1.521 -7.964 C34 GR4 43 GR4 C35 C35 C 0 1 N N R 5.262 9.668 48.852 -1.148 -1.755 -7.888 C35 GR4 44 GR4 C36 C36 C 0 1 N N S 6.101 10.601 49.741 -1.555 -1.915 -6.422 C36 GR4 45 GR4 O4 O4 O 0 1 N N N 6.134 9.137 47.825 -1.487 -2.941 -8.611 O4 GR4 46 GR4 O5 O5 O 0 1 N N N 3.261 9.324 47.538 0.736 -1.223 -9.311 O5 GR4 47 GR4 O6 O6 O 0 1 N N N 2.251 11.859 48.352 2.143 -0.197 -6.994 O6 GR4 48 GR4 C31 C31 C 0 1 N N N 6.997 9.698 50.635 -3.059 -2.182 -6.339 C31 GR4 49 GR4 O7 O7 O 0 1 N N N 6.350 9.254 51.840 -3.441 -2.339 -4.971 O7 GR4 50 GR4 C20 C20 C 0 1 N N R 7.212 22.325 51.890 -1.005 -0.893 5.670 C20 GR4 51 GR4 C21 C21 C 0 1 N N N 7.383 23.478 52.875 -1.981 -1.489 6.652 C21 GR4 52 GR4 H11 1H1 H 0 1 N N N 4.147 16.976 48.021 2.449 2.945 0.631 H11 GR4 53 GR4 H12A 2H1 H 0 0 N N N 2.990 18.103 47.475 2.487 1.249 0.114 H12A GR4 54 GR4 H21A 1H2 H 0 0 N N N 1.158 16.308 47.477 2.212 3.680 -1.718 H21A GR4 55 GR4 H22 2H2 H 0 1 N N N 2.426 15.969 46.408 3.659 2.687 -1.499 H22 GR4 56 GR4 H3 H3 H 0 1 N N N 1.855 13.927 47.865 2.422 2.014 -3.536 H3 GR4 57 GR4 H5 H5 H 0 1 N N N 3.845 15.939 50.397 0.254 0.280 -0.941 H5 GR4 58 GR4 H61 1H6 H 0 1 N N N 1.293 16.370 52.012 -1.949 0.627 -1.823 H61 GR4 59 GR4 H62 2H6 H 0 1 N N N 2.786 15.737 52.530 -1.901 2.369 -1.513 H62 GR4 60 GR4 H7 H7 H 0 1 N N N 2.600 18.294 53.332 -3.105 0.906 0.330 H7 GR4 61 GR4 H9 H9 H 0 1 N N N 4.739 17.913 50.044 0.664 0.538 1.233 H9 GR4 62 GR4 H111 1H11 H 0 0 N N N 4.259 19.404 48.195 1.677 2.412 2.458 H111 GR4 63 GR4 H112 2H11 H 0 0 N N N 3.111 20.283 49.096 0.114 3.230 2.551 H112 GR4 64 GR4 H12 H12 H 0 1 N N N 4.868 21.645 49.638 0.009 2.197 4.573 H12 GR4 65 GR4 H151 1H15 H 0 0 N N N 3.333 20.564 54.101 -2.824 -0.845 2.118 H151 GR4 66 GR4 H152 2H15 H 0 0 N N N 4.496 19.377 54.025 -4.013 0.437 2.476 H152 GR4 67 GR4 H16 H16 H 0 1 N N N 6.235 21.042 54.099 -3.054 -1.459 4.362 H16 GR4 68 GR4 H17 H17 H 0 1 N N N 5.248 22.627 51.665 -1.883 1.072 5.435 H17 GR4 69 GR4 H181 1H18 H 0 0 N N N 6.487 19.201 52.819 0.587 -1.077 3.606 H181 GR4 70 GR4 H182 2H18 H 0 0 N N N 6.076 18.338 51.250 -1.074 -1.604 3.250 H182 GR4 71 GR4 H183 3H18 H 0 0 N N N 7.338 19.477 51.215 -0.128 -0.746 2.011 H183 GR4 72 GR4 H191 1H19 H 0 0 N N N 1.032 18.432 50.693 -1.084 3.565 0.117 H191 GR4 73 GR4 H192 2H19 H 0 0 N N N 1.246 19.098 48.985 0.469 4.191 0.719 H192 GR4 74 GR4 H193 3H19 H 0 0 N N N 0.512 17.581 49.139 0.179 4.065 -1.032 H193 GR4 75 GR4 H221 1H22 H 0 0 N N N 7.109 24.011 50.466 -0.214 0.415 7.187 H221 GR4 76 GR4 H222 2H22 H 0 0 N N N 6.743 22.504 49.738 0.802 0.275 5.733 H222 GR4 77 GR4 H24 H24 H 0 1 N N N 8.753 24.430 48.341 2.305 0.003 8.212 H24 GR4 78 GR4 H261 1H26 H 0 0 N N N 11.170 23.180 45.870 4.726 -2.558 9.367 H261 GR4 79 GR4 H262 2H26 H 0 0 N N N 9.446 23.711 46.000 4.720 -0.843 8.891 H262 GR4 80 GR4 H263 3H26 H 0 0 N N N 10.667 24.682 46.743 3.638 -1.411 10.185 H263 GR4 81 GR4 H271 1H27 H 0 0 N N N 11.638 21.251 47.410 2.209 -3.298 6.768 H271 GR4 82 GR4 H272 2H27 H 0 0 N N N 11.360 21.776 49.097 3.932 -3.564 7.130 H272 GR4 83 GR4 H273 3H27 H 0 0 N N N 10.107 20.893 48.264 2.689 -4.065 8.301 H273 GR4 84 GR4 H281 1H28 H 0 0 N N N 3.192 22.146 51.862 -2.844 2.324 4.176 H281 GR4 85 GR4 H282 2H28 H 0 0 N N N 2.629 21.088 50.582 -1.720 3.185 3.097 H282 GR4 86 GR4 H301 1H30 H 0 0 N N N 0.380 15.062 50.994 0.252 2.940 -4.239 H301 GR4 87 GR4 H302 2H30 H 0 0 N N N 0.117 15.692 49.271 -1.096 2.910 -3.079 H302 GR4 88 GR4 H303 3H30 H 0 0 N N N 0.149 14.022 49.477 0.409 3.766 -2.671 H303 GR4 89 GR4 HO3 HO3 H 0 1 N N N 5.499 23.179 54.237 -4.944 -0.177 4.521 HO3 GR4 90 GR4 H381 1H38 H 0 0 N N N 6.137 13.505 45.651 5.308 -1.483 -3.036 H381 GR4 91 GR4 H382 2H38 H 0 0 N N N 6.232 14.902 46.845 4.498 -1.487 -1.451 H382 GR4 92 GR4 H383 3H38 H 0 0 N N N 6.267 13.328 47.478 3.656 -2.126 -2.883 H383 GR4 93 GR4 HO1 HO1 H 0 1 N N N 0.959 21.755 51.967 -3.918 3.673 2.665 HO1 GR4 94 GR4 HO2 HO2 H 0 1 N N N 7.049 20.861 49.448 2.127 1.422 4.357 HO2 GR4 95 GR4 H32 H32 H 0 1 N N N 4.862 12.716 48.812 0.601 -1.535 -5.267 H32 GR4 96 GR4 H33 H33 H 0 1 N N N 2.841 10.787 49.991 0.280 0.572 -7.452 H33 GR4 97 GR4 H34 H34 H 0 1 N N N 4.446 11.018 47.323 0.890 -2.415 -7.629 H34 GR4 98 GR4 H35 H35 H 0 1 N N N 4.829 8.892 49.526 -1.671 -0.902 -8.321 H35 GR4 99 GR4 H36 H36 H 0 1 N N N 6.748 11.267 49.125 -1.013 -2.755 -5.985 H36 GR4 100 GR4 HO4 HO4 H 0 1 N N N 6.862 8.714 48.265 -1.214 -2.797 -9.527 HO4 GR4 101 GR4 HO5 HO5 H 0 1 N N N 3.730 8.754 46.939 1.693 -1.083 -9.312 HO5 GR4 102 GR4 HO6 HO6 H 0 1 N N N 1.603 11.264 47.991 2.324 0.554 -6.414 HO6 GR4 103 GR4 H311 1H31 H 0 0 N N N 7.384 8.829 50.053 -3.602 -1.343 -6.773 H311 GR4 104 GR4 H312 2H31 H 0 0 N N N 7.959 10.209 50.870 -3.297 -3.093 -6.889 H312 GR4 105 GR4 HO7 HO7 H 0 1 N N N 6.897 8.702 52.386 -4.393 -2.506 -4.963 HO7 GR4 106 GR4 H20 H20 H 0 1 N N N 7.921 21.476 52.030 -0.634 -1.675 5.008 H20 GR4 107 GR4 H21 H21 H 0 1 N N N 6.904 24.470 52.921 -2.455 -0.859 7.392 H21 GR4 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 GR4 C1 C2 SING N N 1 GR4 C1 C10 SING N N 2 GR4 C1 H11 SING N N 3 GR4 C1 H12A SING N N 4 GR4 C2 C3 SING N N 5 GR4 C2 H21A SING N N 6 GR4 C2 H22 SING N N 7 GR4 C3 C4 SING N N 8 GR4 C3 O36 SING N N 9 GR4 C3 H3 SING N N 10 GR4 C4 C5 SING N N 11 GR4 C4 C29 SING N N 12 GR4 C4 C30 SING N N 13 GR4 C5 C6 SING N N 14 GR4 C5 C10 SING N N 15 GR4 C5 H5 SING N N 16 GR4 C6 C7 SING N N 17 GR4 C6 H61 SING N N 18 GR4 C6 H62 SING N N 19 GR4 C7 C8 DOUB N N 20 GR4 C7 H7 SING N N 21 GR4 C8 C9 SING N N 22 GR4 C8 C14 SING N N 23 GR4 C9 C10 SING N N 24 GR4 C9 C11 SING N N 25 GR4 C9 H9 SING N N 26 GR4 C10 C19 SING N N 27 GR4 C11 C12 SING N N 28 GR4 C11 H111 SING N N 29 GR4 C11 H112 SING N N 30 GR4 C12 C13 SING N N 31 GR4 C12 O2 SING N N 32 GR4 C12 H12 SING N N 33 GR4 C13 C14 SING N N 34 GR4 C13 C17 SING N N 35 GR4 C13 C18 SING N N 36 GR4 C14 C15 SING N N 37 GR4 C14 C28 SING N N 38 GR4 C15 C16 SING N N 39 GR4 C15 H151 SING N N 40 GR4 C15 H152 SING N N 41 GR4 C16 C17 SING N N 42 GR4 C16 O32 SING N N 43 GR4 C16 H16 SING N N 44 GR4 C17 C20 SING N N 45 GR4 C17 H17 SING N N 46 GR4 C18 H181 SING N N 47 GR4 C18 H182 SING N N 48 GR4 C18 H183 SING N N 49 GR4 C19 H191 SING N N 50 GR4 C19 H192 SING N N 51 GR4 C19 H193 SING N N 52 GR4 C22 C23 SING N N 53 GR4 C22 C20 SING N N 54 GR4 C22 H221 SING N N 55 GR4 C22 H222 SING N N 56 GR4 C23 C24 SING N N 57 GR4 C23 O35 DOUB N N 58 GR4 C24 C25 DOUB N N 59 GR4 C24 H24 SING N N 60 GR4 C25 C26 SING N N 61 GR4 C25 C27 SING N N 62 GR4 C26 H261 SING N N 63 GR4 C26 H262 SING N N 64 GR4 C26 H263 SING N N 65 GR4 C27 H271 SING N N 66 GR4 C27 H272 SING N N 67 GR4 C27 H273 SING N N 68 GR4 C28 O1 SING N N 69 GR4 C28 H281 SING N N 70 GR4 C28 H282 SING N N 71 GR4 C29 O31 DOUB N N 72 GR4 C29 O34 SING N N 73 GR4 C30 H301 SING N N 74 GR4 C30 H302 SING N N 75 GR4 C30 H303 SING N N 76 GR4 O32 HO3 SING N N 77 GR4 O33 C21 DOUB N N 78 GR4 O34 C32 SING N N 79 GR4 O36 C37 SING N N 80 GR4 C37 C38 SING N N 81 GR4 C37 O39 DOUB N N 82 GR4 C38 H381 SING N N 83 GR4 C38 H382 SING N N 84 GR4 C38 H383 SING N N 85 GR4 O1 HO1 SING N N 86 GR4 O2 HO2 SING N N 87 GR4 O3 C32 SING N N 88 GR4 O3 C36 SING N N 89 GR4 C32 C33 SING N N 90 GR4 C32 H32 SING N N 91 GR4 C33 C34 SING N N 92 GR4 C33 O6 SING N N 93 GR4 C33 H33 SING N N 94 GR4 C34 C35 SING N N 95 GR4 C34 O5 SING N N 96 GR4 C34 H34 SING N N 97 GR4 C35 C36 SING N N 98 GR4 C35 O4 SING N N 99 GR4 C35 H35 SING N N 100 GR4 C36 C31 SING N N 101 GR4 C36 H36 SING N N 102 GR4 O4 HO4 SING N N 103 GR4 O5 HO5 SING N N 104 GR4 O6 HO6 SING N N 105 GR4 C31 O7 SING N N 106 GR4 C31 H311 SING N N 107 GR4 C31 H312 SING N N 108 GR4 O7 HO7 SING N N 109 GR4 C20 C21 SING N N 110 GR4 C20 H20 SING N N 111 GR4 C21 H21 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 GR4 SMILES ACDLabs 10.04 "O=C(OC1OC(C(O)C(O)C1O)CO)C5(C)C4CC=C2C(CC(O)C3(C)C(C(C=O)CC(=O)\C=C(/C)C)C(O)CC23CO)C4(C)CCC5OC(=O)C" GR4 SMILES_CANONICAL CACTVS 3.341 "CC(C)=CC(=O)C[C@@H](C=O)[C@@H]1[C@@H](O)C[C@]2(CO)C3=CC[C@@H]4[C@](C)(CC[C@@H](OC(C)=O)[C@@]4(C)C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@H]3C[C@H](O)[C@@]12C" GR4 SMILES CACTVS 3.341 "CC(C)=CC(=O)C[CH](C=O)[CH]1[CH](O)C[C]2(CO)C3=CC[CH]4[C](C)(CC[CH](OC(C)=O)[C]4(C)C(=O)O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[CH]3C[CH](O)[C]12C" GR4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=CC(=O)C[C@@H](C=O)[C@@H]1[C@H](C[C@]2([C@]1([C@H](C[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@H]([C@@]4(C)C(=O)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)OC(=O)C)C)O)C)CO)O)C" GR4 SMILES "OpenEye OEToolkits" 1.5.0 "CC(=CC(=O)CC(C=O)C1C(CC2(C1(C(CC3C2=CCC4C3(CCC(C4(C)C(=O)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C)C)O)C)CO)O)C" GR4 InChI InChI 1.03 ;InChI=1S/C38H56O14/c1-18(2)11-21(43)12-20(15-39)29-24(44)14-38(17-41)22-7-8-26-35(4,23(22)13-27(45)37(29,38)6)10-9-28(50-19(3)42)36(26,5)34(49)52-33-32(48)31(47)30(46)25(16-40)51-33/h7,11,15,20,23-33,40-41,44-48H,8-10,12-14,16-17H2,1-6H3/t20-,23-,24-,25-,26+,27-,28+,29+,30-,31+,32-,33+,35+,36-,37-,38-/m0/s1 ; GR4 InChIKey InChI 1.03 ICEIDITWEARXBX-KIWBXHNRSA-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 GR4 "SYSTEMATIC NAME" ACDLabs 10.04 "1-O-[(3alpha,5beta,12alpha,14beta,16alpha,17alpha)-3-(acetyloxy)-12,16,30-trihydroxy-21,23,28-trioxolanosta-7,24-dien-28-yl]-beta-L-glucopyranose" GR4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ;[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R,4S,5R,9R,10R,12S,13S,14S,16S,17S)-3-acetyloxy-12,16-dihydroxy-14-(hydroxymethyl)-4,10,13-trimethyl-17-[(2R)-6-methyl-1,4-dioxo-hept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GR4 "Create component" 1999-07-08 EBI GR4 "Modify descriptor" 2011-06-04 RCSB #