data_6Q5 # _chem_comp.id 6Q5 _chem_comp.name "Ursolic acid " _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H48 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(3beta,5beta,18alpha,20beta)-3-hydroxyurs-12-en-28-oic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-20 _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 456.700 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6Q5 _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 5K3M _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 6Q5 O3 O1 O 0 1 N N N -13.306 20.831 2.955 3.844 3.198 -0.462 O3 6Q5 1 6Q5 C28 C1 C 0 1 N N N -14.357 21.367 3.378 3.392 1.984 -0.815 C28 6Q5 2 6Q5 O2 O2 O 0 1 N N N -15.444 21.304 2.762 2.734 1.853 -1.820 O2 6Q5 3 6Q5 C14 C2 C 0 1 N N S -14.296 22.152 4.667 3.707 0.781 0.045 C14 6Q5 4 6Q5 C15 C3 C 0 1 N N N -12.830 22.262 5.068 3.140 0.989 1.445 C15 6Q5 5 6Q5 C12 C4 C 0 1 N N N -12.023 23.270 4.272 1.645 1.301 1.386 C12 6Q5 6 6Q5 C4 C5 C 0 1 N N S -12.617 24.638 4.507 0.860 0.218 0.662 C4 6Q5 7 6Q5 C22 C6 C 0 1 N N N -12.616 24.955 6.002 0.712 -0.958 1.640 C22 6Q5 8 6Q5 C1 C7 C 0 1 N N R -11.774 25.686 3.792 -0.554 0.710 0.314 C1 6Q5 9 6Q5 C16 C8 C 0 1 N N N -11.392 25.188 2.388 -0.387 1.988 -0.528 C16 6Q5 10 6Q5 C23 C9 C 0 1 N N N -14.994 21.347 5.764 5.227 0.633 0.101 C23 6Q5 11 6Q5 C27 C10 C 0 1 N N N -16.516 21.412 5.705 5.617 -0.634 0.859 C27 6Q5 12 6Q5 C24 C11 C 0 1 N N R -17.027 22.845 5.774 5.019 -1.846 0.141 C24 6Q5 13 6Q5 C30 C12 C 0 1 N N N -17.835 23.070 7.044 5.431 -3.126 0.868 C30 6Q5 14 6Q5 C21 C13 C 0 1 N N S -15.898 23.863 5.651 3.490 -1.723 0.154 C21 6Q5 15 6Q5 C29 C14 C 0 1 N N N -16.508 25.260 5.615 2.896 -2.956 -0.532 C29 6Q5 16 6Q5 C10 C15 C 0 1 N N S -15.012 23.499 4.443 3.069 -0.457 -0.583 C10 6Q5 17 6Q5 C7 C16 C 0 1 N N N -14.043 24.578 3.991 1.561 -0.302 -0.555 C7 6Q5 18 6Q5 C17 C17 C 0 1 N N N -14.458 25.467 3.068 0.925 -0.662 -1.643 C17 6Q5 19 6Q5 C11 C18 C 0 1 N N N -13.931 26.885 3.066 -0.553 -0.511 -1.855 C11 6Q5 20 6Q5 C2 C19 C 0 1 N N R -12.618 26.979 3.856 -1.255 -0.362 -0.506 C2 6Q5 21 6Q5 C3 C20 C 0 1 N N R -11.883 28.314 3.615 -2.762 -0.166 -0.685 C3 6Q5 22 6Q5 C19 C21 C 0 1 N N N -11.644 28.502 2.112 -3.065 0.951 -1.676 C19 6Q5 23 6Q5 C13 C22 C 0 1 N N N -12.745 29.475 4.068 -3.338 -1.476 -1.254 C13 6Q5 24 6Q5 C20 C23 C 0 1 N N N -12.017 30.794 3.831 -4.856 -1.365 -1.358 C20 6Q5 25 6Q5 C18 C24 C 0 1 N N S -10.686 30.906 4.568 -5.465 -1.179 0.025 C18 6Q5 26 6Q5 O1 O3 O 0 1 N N N -9.939 32.003 4.029 -6.883 -1.021 -0.098 O1 6Q5 27 6Q5 C9 C25 C 0 1 N N N -9.805 29.655 4.518 -4.889 0.038 0.750 C9 6Q5 28 6Q5 C25 C26 C 0 1 N N N -8.818 29.776 3.355 -5.545 1.316 0.228 C25 6Q5 29 6Q5 C26 C27 C 0 1 N N N -8.970 29.658 5.796 -5.302 -0.106 2.236 C26 6Q5 30 6Q5 C5 C28 C 0 1 N N R -10.610 28.335 4.471 -3.381 0.081 0.684 C5 6Q5 31 6Q5 C8 C29 C 0 1 N N N -9.751 27.141 4.085 -2.790 1.357 1.285 C8 6Q5 32 6Q5 C6 C30 C 0 1 N N N -10.449 25.858 4.518 -1.309 1.074 1.585 C6 6Q5 33 6Q5 H1 H1 H 0 1 N N N -13.482 20.395 2.129 3.618 3.937 -1.043 H1 6Q5 34 6Q5 H2 H2 H 0 1 N N N -12.365 21.273 4.938 3.311 0.100 2.051 H2 6Q5 35 6Q5 H3 H3 H 0 1 N N N -12.787 22.551 6.128 3.659 1.832 1.916 H3 6Q5 36 6Q5 H4 H4 H 0 1 N N N -12.069 23.022 3.201 1.278 1.345 2.431 H4 6Q5 37 6Q5 H5 H5 H 0 1 N N N -10.975 23.256 4.606 1.500 2.292 0.975 H5 6Q5 38 6Q5 H6 H6 H 0 1 N N N -13.221 24.208 6.536 0.116 -0.645 2.498 H6 6Q5 39 6Q5 H7 H7 H 0 1 N N N -11.584 24.930 6.381 0.218 -1.789 1.137 H7 6Q5 40 6Q5 H8 H8 H 0 1 N N N -13.042 25.956 6.165 1.699 -1.275 1.980 H8 6Q5 41 6Q5 H9 H9 H 0 1 N N N -10.796 24.267 2.474 -1.367 2.422 -0.727 H9 6Q5 42 6Q5 H10 H10 H 0 1 N N N -12.306 24.981 1.811 0.224 2.706 0.018 H10 6Q5 43 6Q5 H11 H11 H 0 1 N N N -10.801 25.960 1.874 0.099 1.740 -1.472 H11 6Q5 44 6Q5 H12 H12 H 0 1 N N N -14.688 20.295 5.669 5.616 0.578 -0.918 H12 6Q5 45 6Q5 H13 H13 H 0 1 N N N -14.668 21.737 6.740 5.655 1.504 0.598 H13 6Q5 46 6Q5 H14 H14 H 0 1 N N N -16.855 20.959 4.762 6.704 -0.725 0.880 H14 6Q5 47 6Q5 H15 H15 H 0 1 N N N -16.929 20.846 6.553 5.237 -0.587 1.878 H15 6Q5 48 6Q5 H16 H16 H 0 1 N N N -17.703 22.997 4.920 5.373 -1.877 -0.888 H16 6Q5 49 6Q5 H17 H17 H 0 1 N N N -18.640 22.322 7.104 5.064 -3.095 1.895 H17 6Q5 50 6Q5 H18 H18 H 0 1 N N N -17.177 22.971 7.920 5.004 -3.989 0.356 H18 6Q5 51 6Q5 H19 H19 H 0 1 N N N -18.273 24.079 7.026 6.518 -3.208 0.873 H19 6Q5 52 6Q5 H20 H20 H 0 1 N N N -15.276 23.789 6.556 3.161 -1.691 1.191 H20 6Q5 53 6Q5 H21 H21 H 0 1 N N N -17.118 25.418 6.517 3.202 -3.854 0.005 H21 6Q5 54 6Q5 H22 H22 H 0 1 N N N -15.704 26.010 5.580 1.809 -2.884 -0.531 H22 6Q5 55 6Q5 H23 H23 H 0 1 N N N -17.142 25.360 4.722 3.256 -3.008 -1.560 H23 6Q5 56 6Q5 H24 H24 H 0 1 N N N -15.702 23.337 3.602 3.399 -0.530 -1.631 H24 6Q5 57 6Q5 H26 H26 H 0 1 N N N -15.176 25.164 2.320 1.516 -1.064 -2.454 H26 6Q5 58 6Q5 H28 H28 H 0 1 N N N -13.751 27.201 2.028 -0.735 0.329 -2.516 H28 6Q5 59 6Q5 H29 H29 H 0 1 N N N -14.678 27.548 3.527 -0.921 -1.420 -2.349 H29 6Q5 60 6Q5 H30 H30 H 0 1 N N N -12.940 27.036 4.906 -1.146 -1.336 0.017 H30 6Q5 61 6Q5 H31 H31 H 0 1 N N N -11.120 29.454 1.940 -2.466 0.812 -2.576 H31 6Q5 62 6Q5 H32 H32 H 0 1 N N N -11.031 27.672 1.732 -4.123 0.928 -1.938 H32 6Q5 63 6Q5 H33 H33 H 0 1 N N N -12.610 28.515 1.586 -2.824 1.914 -1.225 H33 6Q5 64 6Q5 H34 H34 H 0 1 N N N -13.687 29.472 3.499 -2.913 -1.651 -2.241 H34 6Q5 65 6Q5 H35 H35 H 0 1 N N N -12.964 29.368 5.141 -3.072 -2.296 -0.588 H35 6Q5 66 6Q5 H36 H36 H 0 1 N N N -11.825 30.895 2.753 -5.149 -0.555 -2.019 H36 6Q5 67 6Q5 H37 H37 H 0 1 N N N -12.669 31.614 4.166 -5.243 -2.300 -1.788 H37 6Q5 68 6Q5 H38 H38 H 0 1 N N N -10.907 31.114 5.625 -5.269 -2.073 0.628 H38 6Q5 69 6Q5 H39 H39 H 0 1 N N N -9.109 32.076 4.485 -7.329 -1.775 -0.508 H39 6Q5 70 6Q5 H40 H40 H 0 1 N N N -8.273 30.728 3.434 -6.599 1.322 0.504 H40 6Q5 71 6Q5 H41 H41 H 0 1 N N N -8.104 28.940 3.392 -5.049 2.183 0.665 H41 6Q5 72 6Q5 H42 H42 H 0 1 N N N -9.368 29.746 2.403 -5.453 1.354 -0.858 H42 6Q5 73 6Q5 H43 H43 H 0 1 N N N -9.634 29.573 6.669 -4.891 -1.032 2.638 H43 6Q5 74 6Q5 H44 H44 H 0 1 N N N -8.273 28.807 5.781 -4.916 0.740 2.805 H44 6Q5 75 6Q5 H45 H45 H 0 1 N N N -8.400 30.597 5.859 -6.389 -0.129 2.311 H45 6Q5 76 6Q5 H46 H46 H 0 1 N N N -10.940 28.150 5.504 -3.014 -0.753 1.335 H46 6Q5 77 6Q5 H47 H47 H 0 1 N N N -9.605 27.130 2.995 -2.881 2.202 0.617 H47 6Q5 78 6Q5 H48 H48 H 0 1 N N N -8.774 27.214 4.585 -3.285 1.592 2.230 H48 6Q5 79 6Q5 H49 H49 H 0 1 N N N -10.635 25.898 5.601 -1.281 0.277 2.324 H49 6Q5 80 6Q5 H50 H50 H 0 1 N N N -9.799 25.000 4.289 -0.871 1.974 2.026 H50 6Q5 81 # # 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 6Q5 C19 C3 SING N N 1 6Q5 C16 C1 SING N N 2 6Q5 O2 C28 DOUB N N 3 6Q5 O3 C28 SING N N 4 6Q5 C11 C17 SING N N 5 6Q5 C11 C2 SING N N 6 6Q5 C17 C7 DOUB N N 7 6Q5 C25 C9 SING N N 8 6Q5 C28 C14 SING N N 9 6Q5 C3 C2 SING N N 10 6Q5 C3 C13 SING N N 11 6Q5 C3 C5 SING N N 12 6Q5 C1 C2 SING N N 13 6Q5 C1 C4 SING N N 14 6Q5 C1 C6 SING N N 15 6Q5 C20 C13 SING N N 16 6Q5 C20 C18 SING N N 17 6Q5 C7 C10 SING N N 18 6Q5 C7 C4 SING N N 19 6Q5 O1 C18 SING N N 20 6Q5 C8 C5 SING N N 21 6Q5 C8 C6 SING N N 22 6Q5 C12 C4 SING N N 23 6Q5 C12 C15 SING N N 24 6Q5 C10 C14 SING N N 25 6Q5 C10 C21 SING N N 26 6Q5 C5 C9 SING N N 27 6Q5 C4 C22 SING N N 28 6Q5 C9 C18 SING N N 29 6Q5 C9 C26 SING N N 30 6Q5 C14 C15 SING N N 31 6Q5 C14 C23 SING N N 32 6Q5 C29 C21 SING N N 33 6Q5 C21 C24 SING N N 34 6Q5 C27 C23 SING N N 35 6Q5 C27 C24 SING N N 36 6Q5 C24 C30 SING N N 37 6Q5 O3 H1 SING N N 38 6Q5 C15 H2 SING N N 39 6Q5 C15 H3 SING N N 40 6Q5 C12 H4 SING N N 41 6Q5 C12 H5 SING N N 42 6Q5 C22 H6 SING N N 43 6Q5 C22 H7 SING N N 44 6Q5 C22 H8 SING N N 45 6Q5 C16 H9 SING N N 46 6Q5 C16 H10 SING N N 47 6Q5 C16 H11 SING N N 48 6Q5 C23 H12 SING N N 49 6Q5 C23 H13 SING N N 50 6Q5 C27 H14 SING N N 51 6Q5 C27 H15 SING N N 52 6Q5 C24 H16 SING N N 53 6Q5 C30 H17 SING N N 54 6Q5 C30 H18 SING N N 55 6Q5 C30 H19 SING N N 56 6Q5 C21 H20 SING N N 57 6Q5 C29 H21 SING N N 58 6Q5 C29 H22 SING N N 59 6Q5 C29 H23 SING N N 60 6Q5 C10 H24 SING N N 61 6Q5 C17 H26 SING N N 62 6Q5 C11 H28 SING N N 63 6Q5 C11 H29 SING N N 64 6Q5 C2 H30 SING N N 65 6Q5 C19 H31 SING N N 66 6Q5 C19 H32 SING N N 67 6Q5 C19 H33 SING N N 68 6Q5 C13 H34 SING N N 69 6Q5 C13 H35 SING N N 70 6Q5 C20 H36 SING N N 71 6Q5 C20 H37 SING N N 72 6Q5 C18 H38 SING N N 73 6Q5 O1 H39 SING N N 74 6Q5 C25 H40 SING N N 75 6Q5 C25 H41 SING N N 76 6Q5 C25 H42 SING N N 77 6Q5 C26 H43 SING N N 78 6Q5 C26 H44 SING N N 79 6Q5 C26 H45 SING N N 80 6Q5 C5 H46 SING N N 81 6Q5 C8 H47 SING N N 82 6Q5 C8 H48 SING N N 83 6Q5 C6 H49 SING N N 84 6Q5 C6 H50 SING N N 85 # # 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 6Q5 SMILES ACDLabs 12.01 "OC(C32CCC1(C)C5(C(CC=C1C2C(C(CC3)C)C)C4(CCC(O)C(C)(C)C4CC5)C)C)=O" 6Q5 InChI InChI 1.03 "InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1" 6Q5 InChIKey InChI 1.03 WCGUUGGRBIKTOS-GPOJBZKASA-N 6Q5 SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O" 6Q5 SMILES CACTVS 3.385 "C[CH]1CC[C]2(CC[C]3(C)C(=CC[CH]4[C]5(C)CC[CH](O)C(C)(C)[CH]5CC[C]34C)[CH]2[CH]1C)C(O)=O" 6Q5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O" 6Q5 SMILES "OpenEye OEToolkits" 2.0.4 "CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O" # # 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 6Q5 "SYSTEMATIC NAME" ACDLabs 12.01 "(3beta,5beta,18alpha,20beta)-3-hydroxyurs-12-en-28-oic acid" 6Q5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-10-oxidanyl-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-4~{a}-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 6Q5 "Create component" 2016-05-20 RCSB 6Q5 "Modify formula" 2016-05-20 RCSB 6Q5 "Initial release" 2017-05-31 RCSB 6Q5 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6Q5 _pdbx_chem_comp_synonyms.name "(3beta,5beta,18alpha,20beta)-3-hydroxyurs-12-en-28-oic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##