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        ?
##
