data_0AS # _chem_comp.id 0AS _chem_comp.name "asiatic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H48 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2alpha,3beta,5beta,20beta)-2,3,23-trihydroxyurs-12-en-28-oic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-08-06 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 488.699 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0AS _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 2QN1 _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 0AS O3 O3 O 0 1 N N N 24.063 -4.093 54.441 6.512 0.708 -0.089 O3 0AS 1 0AS C3 C3 C 0 1 N N R 25.201 -3.224 54.477 5.105 0.900 0.096 C3 0AS 2 0AS C2 C2 C 0 1 N N R 26.451 -3.989 54.000 4.481 1.340 -1.222 C2 0AS 3 0AS O2 O2 O 0 1 N N N 26.661 -5.129 54.833 5.029 2.616 -1.591 O2 0AS 4 0AS C1 C1 C 0 1 N N N 27.713 -3.105 54.028 2.970 1.487 -1.062 C1 0AS 5 0AS C10 C10 C 0 1 N N R 27.573 -1.821 53.180 2.353 0.122 -0.711 C10 0AS 6 0AS C25 C25 C 0 1 N N N 27.574 -2.200 51.683 2.604 -0.823 -1.880 C25 0AS 7 0AS C9 C9 C 0 1 N N R 28.767 -0.874 53.528 0.856 0.334 -0.472 C9 0AS 8 0AS C11 C11 C 0 1 N N N 30.152 -1.530 53.246 0.149 0.747 -1.761 C11 0AS 9 0AS C12 C12 C 0 1 N N N 31.201 -0.613 53.308 -1.327 0.866 -1.521 C12 0AS 10 0AS C13 C13 C 0 1 N N N 31.134 0.764 53.555 -1.959 0.373 -0.488 C13 0AS 11 0AS C18 C18 C 0 1 N N S 32.478 1.549 53.550 -3.460 0.590 -0.455 C18 0AS 12 0AS C19 C19 C 0 1 N N S 33.183 1.446 54.943 -3.829 1.698 0.524 C19 0AS 13 0AS C29 C29 C 0 1 N N N 33.914 0.098 55.053 -3.191 3.020 0.089 C29 0AS 14 0AS C20 C20 C 0 1 N N R 34.170 2.585 55.318 -5.352 1.876 0.557 C20 0AS 15 0AS C30 C30 C 0 1 N N N 34.293 2.711 56.843 -5.709 2.997 1.534 C30 0AS 16 0AS C21 C21 C 0 1 N N N 33.838 3.962 54.710 -5.993 0.567 1.023 C21 0AS 17 0AS C22 C22 C 0 1 N N N 33.494 3.875 53.214 -5.649 -0.541 0.028 C22 0AS 18 0AS C17 C17 C 0 1 N N S 32.269 2.981 52.960 -4.136 -0.725 -0.070 C17 0AS 19 0AS C28 C28 C 0 1 N N N 32.046 2.892 51.430 -3.864 -1.750 -1.146 C28 0AS 20 0AS O29 O29 O 0 1 N N N 31.537 3.890 50.870 -4.359 -2.993 -1.029 O29 0AS 21 0AS O28 O28 O 0 1 N N N 32.383 1.836 50.844 -3.201 -1.452 -2.111 O28 0AS 22 0AS C16 C16 C 0 1 N N N 31.034 3.672 53.587 -3.570 -1.211 1.259 C16 0AS 23 0AS C15 C15 C 0 1 N N N 29.729 2.911 53.309 -2.086 -1.548 1.132 C15 0AS 24 0AS C14 C14 C 0 1 N N R 29.749 1.449 53.805 -1.267 -0.377 0.610 C14 0AS 25 0AS C27 C27 C 0 1 N N N 29.462 1.441 55.324 -1.076 0.597 1.782 C27 0AS 26 0AS C8 C8 C 0 1 N N R 28.672 0.621 53.033 0.128 -0.841 0.159 C8 0AS 27 0AS C26 C26 C 0 1 N N N 28.885 0.774 51.508 -0.086 -1.948 -0.888 C26 0AS 28 0AS C7 C7 C 0 1 N N N 27.263 1.212 53.343 0.885 -1.442 1.337 C7 0AS 29 0AS C6 C6 C 0 1 N N N 26.101 0.297 52.926 2.353 -1.713 0.972 C6 0AS 30 0AS C5 C5 C 0 1 N N R 26.257 -1.076 53.620 2.982 -0.375 0.585 C5 0AS 31 0AS C4 C4 C 0 1 N N R 24.944 -1.936 53.658 4.491 -0.396 0.624 C4 0AS 32 0AS C24 C24 C 0 1 N N N 24.422 -2.282 52.253 5.088 -1.595 -0.114 C24 0AS 33 0AS C23 C23 C 0 1 N N N 23.822 -1.130 54.343 4.933 -0.513 2.106 C23 0AS 34 0AS O23 O23 O 0 1 N N N 24.215 -0.663 55.632 6.360 -0.536 2.177 O23 0AS 35 0AS HO3 HO3 H 0 1 N N N 23.783 -4.285 55.328 6.979 1.497 -0.398 HO3 0AS 36 0AS H3 H3 H 0 1 N N N 25.380 -2.899 55.513 4.960 1.689 0.842 H3 0AS 37 0AS H2 H2 H 0 1 N N N 26.274 -4.299 52.959 4.723 0.632 -2.010 H2 0AS 38 0AS HO2 HO2 H 0 1 N N N 26.708 -5.911 54.295 5.988 2.611 -1.714 HO2 0AS 39 0AS H11 1H1 H 0 1 N N N 28.554 -3.692 53.630 2.750 2.191 -0.261 H11 0AS 40 0AS H12A 2H1 H 0 0 N N N 27.876 -2.795 55.071 2.534 1.844 -1.995 H12A 0AS 41 0AS H251 1H25 H 0 0 N N N 27.574 -1.285 51.073 2.016 -0.502 -2.740 H251 0AS 42 0AS H252 2H25 H 0 0 N N N 28.472 -2.793 51.456 3.663 -0.809 -2.138 H252 0AS 43 0AS H253 3H25 H 0 0 N N N 26.676 -2.793 51.454 2.312 -1.835 -1.598 H253 0AS 44 0AS H9 H9 H 0 1 N N N 28.669 -0.754 54.617 0.789 1.202 0.219 H9 0AS 45 0AS H111 1H11 H 0 0 N N N 30.131 -1.967 52.237 0.526 1.728 -2.077 H111 0AS 46 0AS H112 2H11 H 0 0 N N N 30.326 -2.292 54.020 0.318 0.044 -2.570 H112 0AS 47 0AS H12 H12 H 0 1 N N N 32.190 -1.016 53.145 -1.918 1.397 -2.258 H12 0AS 48 0AS H18 H18 H 0 1 N N N 33.205 1.089 52.864 -3.799 0.878 -1.462 H18 0AS 49 0AS H19 H19 H 0 1 N N N 32.358 1.543 55.664 -3.496 1.447 1.530 H19 0AS 50 0AS H291 1H29 H 0 0 N N N 34.089 -0.308 54.046 -3.550 3.287 -0.904 H291 0AS 51 0AS H292 2H29 H 0 0 N N N 34.878 0.244 55.561 -3.461 3.804 0.797 H292 0AS 52 0AS H293 3H29 H 0 0 N N N 33.298 -0.607 55.631 -2.107 2.909 0.066 H293 0AS 53 0AS H20 H20 H 0 1 N N N 35.130 2.284 54.873 -5.709 2.128 -0.440 H20 0AS 54 0AS H301 1H30 H 0 0 N N N 34.322 1.708 57.293 -5.240 3.926 1.209 H301 0AS 55 0AS H302 2H30 H 0 0 N N N 35.218 3.252 57.093 -6.791 3.126 1.560 H302 0AS 56 0AS H303 3H30 H 0 0 N N N 33.427 3.264 57.236 -5.351 2.739 2.531 H303 0AS 57 0AS H211 1H21 H 0 0 N N N 34.714 4.617 54.829 -5.616 0.306 2.011 H211 0AS 58 0AS H212 2H21 H 0 0 N N N 32.957 4.359 55.236 -7.076 0.692 1.070 H212 0AS 59 0AS H221 1H22 H 0 0 N N N 34.356 3.452 52.678 -6.107 -1.476 0.352 H221 0AS 60 0AS H222 2H22 H 0 0 N N N 33.259 4.888 52.857 -6.041 -0.274 -0.956 H222 0AS 61 0AS HO29 HO29 H 0 0 N N N 31.448 3.720 49.939 -4.159 -3.614 -1.743 HO29 0AS 62 0AS H161 1H16 H 0 0 N N N 31.181 3.726 54.676 -3.713 -0.450 2.026 H161 0AS 63 0AS H162 2H16 H 0 0 N N N 30.943 4.671 53.135 -4.112 -2.114 1.566 H162 0AS 64 0AS H151 1H15 H 0 0 N N N 28.911 3.436 53.824 -1.716 -1.794 2.147 H151 0AS 65 0AS H152 2H15 H 0 0 N N N 29.596 2.882 52.217 -1.974 -2.452 0.545 H152 0AS 66 0AS H271 1H27 H 0 0 N N N 30.413 1.439 55.877 -2.049 0.864 2.195 H271 0AS 67 0AS H272 2H27 H 0 0 N N N 28.884 2.337 55.592 -0.472 0.121 2.555 H272 0AS 68 0AS H273 3H27 H 0 0 N N N 28.885 0.541 55.583 -0.571 1.496 1.429 H273 0AS 69 0AS H261 1H26 H 0 0 N N N 27.909 0.810 51.003 -0.766 -2.700 -0.487 H261 0AS 70 0AS H262 2H26 H 0 0 N N N 29.437 1.704 51.306 -0.515 -1.515 -1.791 H262 0AS 71 0AS H263 3H26 H 0 0 N N N 29.461 -0.084 51.131 0.870 -2.412 -1.126 H263 0AS 72 0AS H71 1H7 H 0 1 N N N 27.163 2.161 52.795 0.889 -0.785 2.204 H71 0AS 73 0AS H72 2H7 H 0 1 N N N 27.199 1.338 54.434 0.422 -2.392 1.621 H72 0AS 74 0AS H61 1H6 H 0 1 N N N 25.147 0.754 53.226 2.849 -2.120 1.857 H61 0AS 75 0AS H62 2H6 H 0 1 N N N 26.112 0.161 51.834 2.412 -2.436 0.171 H62 0AS 76 0AS H5 H5 H 0 1 N N N 26.411 -0.874 54.690 2.657 0.350 1.375 H5 0AS 77 0AS H241 1H24 H 0 0 N N N 23.325 -2.365 52.279 4.881 -1.505 -1.180 H241 0AS 78 0AS H242 2H24 H 0 0 N N N 24.713 -1.489 51.548 6.166 -1.620 0.046 H242 0AS 79 0AS H243 3H24 H 0 0 N N N 24.854 -3.240 51.927 4.643 -2.514 0.266 H243 0AS 80 0AS H231 1H23 H 0 0 N N N 23.577 -0.262 53.713 4.555 0.342 2.666 H231 0AS 81 0AS H232 2H23 H 0 0 N N N 22.952 -1.792 54.469 4.533 -1.433 2.533 H232 0AS 82 0AS HO23 HO23 H 0 0 N N N 24.302 -1.401 56.224 6.708 -0.608 3.076 HO23 0AS 83 # # 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 0AS O28 C28 DOUB N N 1 0AS O29 C28 SING N N 2 0AS C28 C17 SING N N 3 0AS C26 C8 SING N N 4 0AS C25 C10 SING N N 5 0AS C24 C4 SING N N 6 0AS C6 C7 SING N N 7 0AS C6 C5 SING N N 8 0AS C17 C22 SING N N 9 0AS C17 C18 SING N N 10 0AS C17 C16 SING N N 11 0AS C8 C7 SING N N 12 0AS C8 C9 SING N N 13 0AS C8 C14 SING N N 14 0AS C10 C9 SING N N 15 0AS C10 C5 SING N N 16 0AS C10 C1 SING N N 17 0AS C22 C21 SING N N 18 0AS C11 C12 SING N N 19 0AS C11 C9 SING N N 20 0AS C12 C13 DOUB N N 21 0AS C15 C16 SING N N 22 0AS C15 C14 SING N N 23 0AS C18 C13 SING N N 24 0AS C18 C19 SING N N 25 0AS C13 C14 SING N N 26 0AS C5 C4 SING N N 27 0AS C4 C23 SING N N 28 0AS C4 C3 SING N N 29 0AS C14 C27 SING N N 30 0AS C2 C1 SING N N 31 0AS C2 C3 SING N N 32 0AS C2 O2 SING N N 33 0AS C23 O23 SING N N 34 0AS O3 C3 SING N N 35 0AS C21 C20 SING N N 36 0AS C19 C29 SING N N 37 0AS C19 C20 SING N N 38 0AS C20 C30 SING N N 39 0AS O3 HO3 SING N N 40 0AS C3 H3 SING N N 41 0AS C2 H2 SING N N 42 0AS O2 HO2 SING N N 43 0AS C1 H11 SING N N 44 0AS C1 H12A SING N N 45 0AS C25 H251 SING N N 46 0AS C25 H252 SING N N 47 0AS C25 H253 SING N N 48 0AS C9 H9 SING N N 49 0AS C11 H111 SING N N 50 0AS C11 H112 SING N N 51 0AS C12 H12 SING N N 52 0AS C18 H18 SING N N 53 0AS C19 H19 SING N N 54 0AS C29 H291 SING N N 55 0AS C29 H292 SING N N 56 0AS C29 H293 SING N N 57 0AS C20 H20 SING N N 58 0AS C30 H301 SING N N 59 0AS C30 H302 SING N N 60 0AS C30 H303 SING N N 61 0AS C21 H211 SING N N 62 0AS C21 H212 SING N N 63 0AS C22 H221 SING N N 64 0AS C22 H222 SING N N 65 0AS O29 HO29 SING N N 66 0AS C16 H161 SING N N 67 0AS C16 H162 SING N N 68 0AS C15 H151 SING N N 69 0AS C15 H152 SING N N 70 0AS C27 H271 SING N N 71 0AS C27 H272 SING N N 72 0AS C27 H273 SING N N 73 0AS C26 H261 SING N N 74 0AS C26 H262 SING N N 75 0AS C26 H263 SING N N 76 0AS C7 H71 SING N N 77 0AS C7 H72 SING N N 78 0AS C6 H61 SING N N 79 0AS C6 H62 SING N N 80 0AS C5 H5 SING N N 81 0AS C24 H241 SING N N 82 0AS C24 H242 SING N N 83 0AS C24 H243 SING N N 84 0AS C23 H231 SING N N 85 0AS C23 H232 SING N N 86 0AS O23 HO23 SING N N 87 # # 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 0AS SMILES ACDLabs 10.04 "O=C(O)C54C(C3=CCC1C(CCC2C1(C)CC(O)C(O)C2(C)CO)(C)C3(C)CC4)C(C)C(C)CC5" 0AS SMILES_CANONICAL CACTVS 3.341 "C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O" 0AS SMILES CACTVS 3.341 "C[CH]1CC[C]2(CC[C]3(C)C(=CC[CH]4[C]5(C)C[CH](O)[CH](O)[C](C)(CO)[CH]5CC[C]34C)[CH]2[CH]1C)C(O)=O" 0AS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O" 0AS SMILES "OpenEye OEToolkits" 1.5.0 "CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)O" 0AS InChI InChI 1.03 "InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1" 0AS InChIKey InChI 1.03 JXSVIVRDWWRQRT-UYDOISQJSA-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 0AS "SYSTEMATIC NAME" ACDLabs 10.04 "(2alpha,3beta,5beta,20beta)-2,3,23-trihydroxyurs-12-en-28-oic acid" 0AS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic 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 0AS "Create component" 2007-08-06 RCSB 0AS "Modify descriptor" 2011-06-04 RCSB 0AS "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 0AS _pdbx_chem_comp_synonyms.name "(2alpha,3beta,5beta,20beta)-2,3,23-trihydroxyurs-12-en-28-oic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##