data_0MA # _chem_comp.id 0MA _chem_comp.name "maslinic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H46 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2beta,3beta,5beta,18alpha)-2,3-dihydroxyoleana-12,21-dien-28-oic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-08-06 _chem_comp.pdbx_modified_date 2021-03-13 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 470.684 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0MA _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 2QN2 _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 0MA O3 O3 O 0 1 N N N 24.216 -3.811 54.474 6.791 0.746 0.253 O3 0MA 1 0MA C3 C3 C 0 1 N N R 25.317 -2.895 54.520 5.374 0.889 0.409 C3 0MA 2 0MA C4 C4 C 0 1 N N N 24.961 -1.568 53.805 4.773 -0.466 0.780 C4 0MA 3 0MA C23 C23 C 0 1 N N N 23.900 -0.854 54.647 5.185 -0.737 2.248 C23 0MA 4 0MA C24 C24 C 0 1 N N N 24.378 -1.835 52.406 5.404 -1.569 -0.071 C24 0MA 5 0MA C5 C5 C 0 1 N N R 26.245 -0.657 53.742 3.264 -0.459 0.708 C5 0MA 6 0MA C6 C6 C 0 1 N N N 26.021 0.756 53.137 2.645 -1.836 0.946 C6 0MA 7 0MA C7 C7 C 0 1 N N N 27.184 1.680 53.546 1.168 -1.617 1.310 C7 0MA 8 0MA C8 C8 C 0 1 N N R 28.602 1.156 53.167 0.426 -0.907 0.186 C8 0MA 9 0MA C26 C26 C 0 1 N N N 28.811 1.415 51.660 0.235 -1.907 -0.969 C26 0MA 10 0MA C14 C14 C 0 1 N N R 29.697 1.899 53.997 -0.979 -0.499 0.655 C14 0MA 11 0MA C27 C27 C 0 1 N N N 29.467 1.731 55.517 -0.826 0.359 1.918 C27 0MA 12 0MA C15 C15 C 0 1 N N N 29.722 3.417 53.676 -1.803 -1.722 1.032 C15 0MA 13 0MA C16 C16 C 0 1 N N N 31.064 4.113 53.997 -3.269 -1.362 1.259 C16 0MA 14 0MA C17 C17 C 0 1 N N R 32.234 3.464 53.237 -3.882 -0.738 0.007 C17 0MA 15 0MA C28 C28 C 0 1 N N N 31.892 3.513 51.723 -3.773 -1.695 -1.155 C28 0MA 16 0MA O28 O28 O 0 1 N N N 32.152 2.512 51.014 -3.174 -1.369 -2.152 O28 0MA 17 0MA O29 O29 O 0 1 N N N 31.371 4.568 51.299 -4.343 -2.908 -1.081 O29 0MA 18 0MA C22 C22 C 0 1 N N N 33.545 4.261 53.457 -5.340 -0.459 0.260 C22 0MA 19 0MA C21 C21 C 0 1 N N N 34.321 3.961 54.773 -5.823 0.715 0.500 C21 0MA 20 0MA C20 C20 C 0 1 N N N 34.421 2.477 55.210 -5.011 1.974 0.573 C20 0MA 21 0MA C29 C29 C 0 1 N N N 35.413 1.678 54.351 -5.267 2.827 -0.668 C29 0MA 22 0MA C30 C30 C 0 1 N N N 34.885 2.406 56.665 -5.433 2.764 1.818 C30 0MA 23 0MA C19 C19 C 0 1 N N N 33.021 1.844 55.127 -3.521 1.640 0.680 C19 0MA 24 0MA C18 C18 C 0 1 N N S 32.411 1.991 53.712 -3.161 0.561 -0.336 C18 0MA 25 0MA C13 C13 C 0 1 N N N 31.079 1.232 53.648 -1.663 0.347 -0.376 C13 0MA 26 0MA C12 C12 C 0 1 N N N 31.172 -0.102 53.249 -1.019 0.953 -1.340 C12 0MA 27 0MA C11 C11 C 0 1 N N N 30.125 -1.003 53.093 0.461 0.861 -1.570 C11 0MA 28 0MA C9 C9 C 0 1 N N R 28.757 -0.392 53.520 1.153 0.331 -0.315 C9 0MA 29 0MA C10 C10 C 0 1 N N R 27.552 -1.330 53.186 2.656 0.158 -0.544 C10 0MA 30 0MA C25 C25 C 0 1 N N N 27.514 -1.656 51.672 2.938 -0.663 -1.796 C25 0MA 31 0MA C1 C1 C 0 1 N N N 27.795 -2.660 53.947 3.262 1.558 -0.747 C1 0MA 32 0MA C2 C2 C 0 1 N N R 26.570 -3.591 53.951 4.779 1.447 -0.878 C2 0MA 33 0MA O2 O2 O 0 1 N N N 26.870 -4.742 54.740 5.317 2.759 -1.107 O2 0MA 34 0MA HO3 HO3 H 0 1 N N N 23.935 -4.014 55.359 7.249 1.571 0.042 HO3 0MA 35 0MA H3 H3 H 0 1 N N N 25.541 -2.613 55.560 5.186 1.594 1.226 H3 0MA 36 0MA H231 1H23 H 0 0 N N N 24.290 -0.683 55.661 4.792 0.054 2.888 H231 0MA 37 0MA H232 2H23 H 0 0 N N N 23.652 0.111 54.182 4.780 -1.697 2.568 H232 0MA 38 0MA H233 3H23 H 0 0 N N N 22.996 -1.478 54.703 6.272 -0.758 2.323 H233 0MA 39 0MA H241 1H24 H 0 0 N N N 23.282 -1.899 52.471 6.457 -1.672 0.191 H241 0MA 40 0MA H242 2H24 H 0 0 N N N 24.658 -1.014 51.730 4.889 -2.511 0.116 H242 0MA 41 0MA H243 3H24 H 0 0 N N N 24.778 -2.783 52.017 5.315 -1.309 -1.126 H243 0MA 42 0MA H5 H5 H 0 1 N N N 26.440 -0.510 54.815 2.912 0.178 1.560 H5 0MA 43 0MA H61 1H6 H 0 1 N N N 25.074 1.170 53.513 2.724 -2.473 0.077 H61 0MA 44 0MA H62 2H6 H 0 1 N N N 25.979 0.683 52.040 3.130 -2.327 1.793 H62 0MA 45 0MA H71 1H7 H 0 1 N N N 27.038 2.646 53.040 0.711 -2.596 1.487 H71 0MA 46 0MA H72 2H7 H 0 1 N N N 27.159 1.746 54.644 1.148 -1.052 2.239 H72 0MA 47 0MA H261 1H26 H 0 0 N N N 28.861 2.499 51.477 1.207 -2.279 -1.292 H261 0MA 48 0MA H262 2H26 H 0 0 N N N 29.751 0.945 51.334 -0.379 -2.741 -0.629 H262 0MA 49 0MA H263 3H26 H 0 0 N N N 27.971 0.986 51.095 -0.259 -1.408 -1.803 H263 0MA 50 0MA H271 1H27 H 0 0 N N N 30.438 1.691 56.033 -0.235 1.245 1.686 H271 0MA 51 0MA H272 2H27 H 0 0 N N N 28.885 2.584 55.896 -1.811 0.663 2.273 H272 0MA 52 0MA H273 3H27 H 0 0 N N N 28.915 0.798 55.703 -0.324 -0.220 2.693 H273 0MA 53 0MA H151 1H15 H 0 0 N N N 29.527 3.538 52.600 -1.743 -2.522 0.302 H151 0MA 54 0MA H152 2H15 H 0 0 N N N 28.959 3.889 54.313 -1.407 -2.127 1.981 H152 0MA 55 0MA H161 1H16 H 0 0 N N N 31.255 4.032 55.077 -3.822 -2.276 1.503 H161 0MA 56 0MA H162 2H16 H 0 0 N N N 30.991 5.165 53.685 -3.363 -0.674 2.098 H162 0MA 57 0MA HO29 HO29 H 0 0 N N N 31.207 4.488 50.367 -4.246 -3.486 -1.850 HO29 0MA 58 0MA H22 H22 H 0 1 N N N 33.900 4.984 52.738 -6.025 -1.295 0.239 H22 0MA 59 0MA H21 H21 H 0 1 N N N 34.770 4.752 55.356 -6.889 0.797 0.659 H21 0MA 60 0MA H291 1H29 H 0 0 N N N 34.971 1.487 53.362 -6.325 3.084 -0.721 H291 0MA 61 0MA H292 2H29 H 0 0 N N N 36.342 2.255 54.232 -4.675 3.740 -0.610 H292 0MA 62 0MA H293 3H29 H 0 0 N N N 35.636 0.720 54.844 -4.984 2.267 -1.559 H293 0MA 63 0MA H301 1H30 H 0 0 N N N 35.984 2.389 56.699 -5.259 2.161 2.708 H301 0MA 64 0MA H302 2H30 H 0 0 N N N 34.515 3.286 57.211 -4.848 3.682 1.881 H302 0MA 65 0MA H303 3H30 H 0 0 N N N 34.490 1.492 57.131 -6.492 3.012 1.748 H303 0MA 66 0MA H191 1H19 H 0 0 N N N 32.362 2.347 55.850 -2.932 2.539 0.490 H191 0MA 67 0MA H192 2H19 H 0 0 N N N 33.114 0.771 55.353 -3.316 1.285 1.693 H192 0MA 68 0MA H18 H18 H 0 1 N N N 33.136 1.552 53.011 -3.483 0.884 -1.334 H18 0MA 69 0MA H12 H12 H 0 1 N N N 32.164 -0.474 53.039 -1.600 1.559 -2.023 H12 0MA 70 0MA H111 1H11 H 0 0 N N N 30.065 -1.291 52.033 0.645 0.238 -2.439 H111 0MA 71 0MA H112 2H11 H 0 0 N N N 30.325 -1.872 53.737 0.838 1.869 -1.786 H112 0MA 72 0MA H9 H9 H 0 1 N N N 28.741 -0.358 54.619 1.062 1.126 0.456 H9 0MA 73 0MA H251 1H25 H 0 0 N N N 27.505 -0.720 51.095 2.373 -0.254 -2.634 H251 0MA 74 0MA H252 2H25 H 0 0 N N N 28.403 -2.245 51.401 4.003 -0.624 -2.023 H252 0MA 75 0MA H253 3H25 H 0 0 N N N 26.607 -2.235 51.445 2.639 -1.697 -1.627 H253 0MA 76 0MA H11 1H1 H 0 1 N N N 28.627 -3.189 53.459 2.847 1.997 -1.653 H11 0MA 77 0MA H12A 2H1 H 0 0 N N N 28.016 -2.404 54.994 3.011 2.180 0.111 H12A 0MA 78 0MA H2 H2 H 0 1 N N N 26.351 -3.874 52.911 5.052 0.820 -1.724 H2 0MA 79 0MA HO2 HO2 H 0 1 N N N 26.937 -5.504 54.177 6.279 2.777 -1.203 HO2 0MA 80 # # 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 0MA O28 C28 DOUB N N 1 0MA O29 C28 SING N N 2 0MA C26 C8 SING N N 3 0MA C25 C10 SING N N 4 0MA C28 C17 SING N N 5 0MA C24 C4 SING N N 6 0MA C11 C12 SING N N 7 0MA C11 C9 SING N N 8 0MA C6 C7 SING N N 9 0MA C6 C5 SING N N 10 0MA C8 C9 SING N N 11 0MA C8 C7 SING N N 12 0MA C8 C14 SING N N 13 0MA C10 C9 SING N N 14 0MA C10 C5 SING N N 15 0MA C10 C1 SING N N 16 0MA C17 C22 SING N N 17 0MA C17 C18 SING N N 18 0MA C17 C16 SING N N 19 0MA C12 C13 DOUB N N 20 0MA C22 C21 DOUB N N 21 0MA C13 C18 SING N N 22 0MA C13 C14 SING N N 23 0MA C15 C14 SING N N 24 0MA C15 C16 SING N N 25 0MA C18 C19 SING N N 26 0MA C5 C4 SING N N 27 0MA C4 C3 SING N N 28 0MA C4 C23 SING N N 29 0MA C1 C2 SING N N 30 0MA C2 C3 SING N N 31 0MA C2 O2 SING N N 32 0MA C14 C27 SING N N 33 0MA C29 C20 SING N N 34 0MA O3 C3 SING N N 35 0MA C21 C20 SING N N 36 0MA C19 C20 SING N N 37 0MA C20 C30 SING N N 38 0MA O3 HO3 SING N N 39 0MA C3 H3 SING N N 40 0MA C23 H231 SING N N 41 0MA C23 H232 SING N N 42 0MA C23 H233 SING N N 43 0MA C24 H241 SING N N 44 0MA C24 H242 SING N N 45 0MA C24 H243 SING N N 46 0MA C5 H5 SING N N 47 0MA C6 H61 SING N N 48 0MA C6 H62 SING N N 49 0MA C7 H71 SING N N 50 0MA C7 H72 SING N N 51 0MA C26 H261 SING N N 52 0MA C26 H262 SING N N 53 0MA C26 H263 SING N N 54 0MA C27 H271 SING N N 55 0MA C27 H272 SING N N 56 0MA C27 H273 SING N N 57 0MA C15 H151 SING N N 58 0MA C15 H152 SING N N 59 0MA C16 H161 SING N N 60 0MA C16 H162 SING N N 61 0MA O29 HO29 SING N N 62 0MA C22 H22 SING N N 63 0MA C21 H21 SING N N 64 0MA C29 H291 SING N N 65 0MA C29 H292 SING N N 66 0MA C29 H293 SING N N 67 0MA C30 H301 SING N N 68 0MA C30 H302 SING N N 69 0MA C30 H303 SING N N 70 0MA C19 H191 SING N N 71 0MA C19 H192 SING N N 72 0MA C18 H18 SING N N 73 0MA C12 H12 SING N N 74 0MA C11 H111 SING N N 75 0MA C11 H112 SING N N 76 0MA C9 H9 SING N N 77 0MA C25 H251 SING N N 78 0MA C25 H252 SING N N 79 0MA C25 H253 SING N N 80 0MA C1 H11 SING N N 81 0MA C1 H12A SING N N 82 0MA C2 H2 SING N N 83 0MA O2 HO2 SING N N 84 # # 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 0MA SMILES ACDLabs 10.04 "O=C(O)C54C=CC(C)(C)CC5C3=CCC1C(CCC2C1(C)CC(O)C(O)C2(C)C)(C)C3(C)CC4" 0MA SMILES_CANONICAL CACTVS 3.341 "CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(C=C1)C(O)=O" 0MA SMILES CACTVS 3.341 "CC1(C)C[CH]2C3=CC[CH]4[C]5(C)C[CH](O)[CH](O)C(C)(C)[CH]5CC[C]4(C)[C]3(C)CC[C]2(C=C1)C(O)=O" 0MA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1(C[C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2(C=C1)C(=O)O)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C" 0MA SMILES "OpenEye OEToolkits" 1.5.0 "CC1(CC2C3=CCC4C(C3(CCC2(C=C1)C(=O)O)C)(CCC5C4(CC(C(C5(C)C)O)O)C)C)C" 0MA InChI InChI 1.03 "InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,12,14,19-23,31-32H,9-11,13,15-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1" 0MA InChIKey InChI 1.03 WZHVXLHLQLNEQU-LLICELPBSA-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 0MA "SYSTEMATIC NAME" ACDLabs 10.04 "(2beta,3beta,5beta,18alpha)-2,3-dihydroxyoleana-12,21-dien-28-oic acid" 0MA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4aR,6aS,6aR,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-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 0MA "Create component" 2007-08-06 RCSB 0MA "Modify descriptor" 2011-06-04 RCSB 0MA "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 0MA _pdbx_chem_comp_synonyms.name "(2beta,3beta,5beta,18alpha)-2,3-dihydroxyoleana-12,21-dien-28-oic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##