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                    2008-10-14 
_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 InChI            InChI                1.02b 
InChI=1/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/f/h33H 
0MA InChIKey         InChI                1.02b WZHVXLHLQLNEQU-FARKZHKZDE 
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 
# 
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" 
# 
