data_B8F
#

_chem_comp.id                                   B8F
_chem_comp.name                                 "(5beta)-3-oxours-12-en-28-oic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C30 H46 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "Ursonic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-01-22
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       454.684
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    B8F
_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       6J3N
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
B8F  C4   C1   C  0  1  N  N  N  24.653   -8.338  -16.705  -4.867  -1.231  -1.570  C4   B8F   1  
B8F  C14  C2   C  0  1  N  N  S  26.229   -2.994  -14.012   0.819   0.243   0.670  C14  B8F   2  
B8F  C5   C3   C  0  1  N  N  N  24.190   -7.189  -15.798  -3.351  -1.337  -1.402  C5   B8F   3  
B8F  C6   C4   C  0  1  N  N  R  25.163   -6.824  -14.654  -2.806  -0.070  -0.714  C6   B8F   4  
B8F  C11  C5   C  0  1  N  N  N  23.763   -4.701  -14.126  -0.595  -0.281  -1.899  C11  B8F   5  
B8F  C7   C6   C  0  1  N  N  R  25.141   -5.252  -14.526  -1.296  -0.274  -0.539  C7   B8F   6  
B8F  C8   C7   C  0  1  N  N  R  26.261   -4.555  -13.698  -0.608   0.729   0.376  C8   B8F   7  
B8F  C9   C8   C  0  1  N  N  N  27.619   -5.143  -14.121  -1.372   0.942   1.678  C9   B8F   8  
B8F  C10  C9   C  0  1  N  N  N  27.647   -6.672  -14.119  -2.848   1.263   1.395  C10  B8F   9  
B8F  C12  C10  C  0  1  N  N  N  23.752   -3.226  -13.868   0.882  -0.472  -1.697  C12  B8F  10  
B8F  C13  C11  C  0  1  N  N  N  24.808   -2.433  -13.811   1.508  -0.231  -0.575  C13  B8F  11  
B8F  C3   C12  C  0  1  N  N  N  25.561   -9.308  -16.031  -5.485  -1.044  -0.203  C3   B8F  12  
B8F  C1   C13  C  0  1  N  N  R  26.602   -7.231  -15.081  -3.443   0.060   0.665  C1   B8F  13  
B8F  C15  C14  C  0  1  N  N  S  24.608   -0.952  -13.475   3.011  -0.452  -0.588  C15  B8F  14  
B8F  C16  C15  C  0  1  N  N  S  25.621   -0.493  -12.404   3.686   0.745   0.083  C16  B8F  15  
B8F  C17  C16  C  0  1  N  N  N  27.035   -0.782  -12.925   3.105   0.938   1.479  C17  B8F  16  
B8F  C18  C17  C  0  1  N  N  N  27.252   -2.280  -13.095   1.623   1.314   1.395  C18  B8F  17  
B8F  C19  C18  C  0  1  N  N  S  24.611   -0.008  -14.720   3.383  -1.755   0.105  C19  B8F  18  
B8F  C2   C19  C  0  1  N  N  N  26.841   -8.737  -15.436  -4.961   0.072   0.680  C2   B8F  19  
B8F  C20  C20  C  0  1  N  N  R  24.456    1.471  -14.330   4.908  -1.929   0.093  C20  B8F  20  
B8F  C21  C21  C  0  1  N  N  N  25.504    1.882  -13.315   5.538  -0.766   0.863  C21  B8F  21  
B8F  C22  C22  C  0  1  N  N  N  25.437    1.005  -12.081   5.199   0.543   0.154  C22  B8F  22  
B8F  C23  C23  C  0  1  N  N  N  27.958   -8.882  -16.485  -5.441  -0.236   2.117  C23  B8F  23  
B8F  C24  C24  C  0  1  N  N  N  27.229   -9.609  -14.228  -5.567   1.407   0.266  C24  B8F  24  
B8F  C25  C25  C  0  1  N  N  N  24.660   -7.546  -13.386  -3.108   1.120  -1.617  C25  B8F  25  
B8F  C26  C26  C  0  1  N  N  N  23.523   -0.420  -15.715   2.751  -2.942  -0.627  C26  B8F  26  
B8F  C27  C27  C  0  1  N  N  N  24.529    2.405  -15.548   5.272  -3.250   0.771  C27  B8F  27  
B8F  C28  C28  C  0  1  N  N  N  25.487   -1.234  -11.064   3.428   1.979  -0.752  C28  B8F  28  
B8F  C29  C29  C  0  1  N  N  N  26.109   -4.794  -12.175  -0.484   2.088  -0.335  C29  B8F  29  
B8F  C30  C30  C  0  1  N  N  N  26.640   -2.683  -15.476   0.702  -0.961   1.618  C30  B8F  30  
B8F  O1   O1   O  0  1  N  N  N  25.287  -10.486  -15.961  -6.373  -1.765   0.183  O1   B8F  31  
B8F  O2   O2   O  0  1  N  N  N  24.697   -2.127  -10.919   2.777   1.897  -1.766  O2   B8F  32  
B8F  O3   O3   O  0  1  N  N  N  26.174   -0.911  -10.133   3.923   3.165  -0.366  O3   B8F  33  
B8F  H1   H1   H  0  1  N  N  N  25.184   -7.907  -17.567  -5.137  -0.410  -2.226  H1   B8F  34  
B8F  H2   H2   H  0  1  N  N  N  23.764   -8.882  -17.057  -5.244  -2.163  -2.006  H2   B8F  35  
B8F  H3   H3   H  0  1  N  N  N  24.050   -6.296  -16.424  -3.110  -2.204  -0.787  H3   B8F  36  
B8F  H4   H4   H  0  1  N  N  N  23.228   -7.476  -15.349  -2.883  -1.439  -2.379  H4   B8F  37  
B8F  H5   H5   H  0  1  N  N  N  23.054   -4.916  -14.940  -0.971  -1.127  -2.488  H5   B8F  38  
B8F  H6   H6   H  0  1  N  N  N  23.437   -5.215  -13.210  -0.761   0.629  -2.461  H6   B8F  39  
B8F  H7   H7   H  0  1  N  N  N  25.296   -4.894  -15.554  -1.172  -1.286  -0.104  H7   B8F  40  
B8F  H8   H8   H  0  1  N  N  N  28.388   -4.779  -13.424  -1.361   0.063   2.319  H8   B8F  41  
B8F  H9   H9   H  0  1  N  N  N  27.850   -4.792  -15.138  -0.936   1.784   2.224  H9   B8F  42  
B8F  H10  H10  H  0  1  N  N  N  27.434   -7.036  -13.103  -3.349   1.407   2.355  H10  B8F  43  
B8F  H11  H11  H  0  1  N  N  N  28.645   -7.015  -14.430  -2.928   2.171   0.815  H11  B8F  44  
B8F  H12  H12  H  0  1  N  N  N  22.787   -2.765  -13.713   1.467  -0.828  -2.533  H12  B8F  45  
B8F  H13  H13  H  0  1  N  N  N  26.773   -6.695  -16.026  -3.123  -0.842   1.241  H13  B8F  46  
B8F  H14  H14  H  0  1  N  N  N  23.610   -0.863  -13.021   3.348  -0.499  -1.636  H14  B8F  47  
B8F  H15  H15  H  0  1  N  N  N  27.771   -0.390  -12.208   3.227   0.028   2.064  H15  B8F  48  
B8F  H16  H16  H  0  1  N  N  N  27.170   -0.285  -13.897   3.644   1.747   1.981  H16  B8F  49  
B8F  H17  H17  H  0  1  N  N  N  27.201   -2.746  -12.100   1.531   2.300   0.963  H17  B8F  50  
B8F  H18  H18  H  0  1  N  N  N  28.255   -2.433  -13.520   1.242   1.383   2.430  H18  B8F  51  
B8F  H19  H19  H  0  1  N  N  N  25.585   -0.123  -15.219   3.058  -1.752   1.143  H19  B8F  52  
B8F  H20  H20  H  0  1  N  N  N  23.465    1.596  -13.868   5.266  -1.929  -0.935  H20  B8F  53  
B8F  H21  H21  H  0  1  N  N  N  26.501    1.788  -13.769   5.147  -0.747   1.880  H21  B8F  54  
B8F  H22  H22  H  0  1  N  N  N  25.331    2.928  -13.023   6.621  -0.896   0.893  H22  B8F  55  
B8F  H23  H23  H  0  1  N  N  N  26.231    1.315  -11.385   5.603   0.519  -0.861  H23  B8F  56  
B8F  H24  H24  H  0  1  N  N  N  24.456    1.144  -11.603   5.648   1.377   0.695  H24  B8F  57  
B8F  H25  H25  H  0  1  N  N  N  28.897   -8.476  -16.080  -5.044  -1.201   2.434  H25  B8F  58  
B8F  H26  H26  H  0  1  N  N  N  28.094   -9.946  -16.731  -5.088   0.542   2.793  H26  B8F  59  
B8F  H27  H27  H  0  1  N  N  N  27.681   -8.328  -17.394  -6.531  -0.268   2.137  H27  B8F  60  
B8F  H28  H28  H  0  1  N  N  N  26.451   -9.531  -13.454  -6.639   1.397   0.464  H28  B8F  61  
B8F  H29  H29  H  0  1  N  N  N  27.324  -10.657  -14.548  -5.100   2.211   0.836  H29  B8F  62  
B8F  H30  H30  H  0  1  N  N  N  28.189   -9.262  -13.819  -5.397   1.569  -0.798  H30  B8F  63  
B8F  H31  H31  H  0  1  N  N  N  25.326   -7.313  -12.542  -4.161   1.104  -1.900  H31  B8F  64  
B8F  H32  H32  H  0  1  N  N  N  23.640   -7.207  -13.152  -2.890   2.046  -1.084  H32  B8F  65  
B8F  H33  H33  H  0  1  N  N  N  24.655   -8.632  -13.560  -2.490   1.063  -2.513  H33  B8F  66  
B8F  H34  H34  H  0  1  N  N  N  23.651   -1.480  -15.981   3.023  -3.868  -0.119  H34  B8F  67  
B8F  H35  H35  H  0  1  N  N  N  22.533   -0.274  -15.257   1.667  -2.833  -0.627  H35  B8F  68  
B8F  H36  H36  H  0  1  N  N  N  23.602    0.198  -16.622   3.114  -2.971  -1.654  H36  B8F  69  
B8F  H37  H37  H  0  1  N  N  N  24.413    3.448  -15.218   4.807  -4.076   0.231  H37  B8F  70  
B8F  H38  H38  H  0  1  N  N  N  25.503    2.284  -16.045   6.355  -3.376   0.763  H38  B8F  71  
B8F  H39  H39  H  0  1  N  N  N  23.723    2.152  -16.253   4.914  -3.241   1.800  H39  B8F  72  
B8F  H40  H40  H  0  1  N  N  N  26.922   -4.282  -11.640   0.008   1.951  -1.298  H40  B8F  73  
B8F  H41  H41  H  0  1  N  N  N  25.141   -4.397  -11.837  -1.477   2.509  -0.491  H41  B8F  74  
B8F  H42  H42  H  0  1  N  N  N  26.156   -5.873  -11.967   0.106   2.767   0.280  H42  B8F  75  
B8F  H43  H43  H  0  1  N  N  N  27.653   -3.068  -15.663   1.698  -1.287   1.916  H43  B8F  76  
B8F  H44  H44  H  0  1  N  N  N  25.932   -3.165  -16.166   0.134  -0.673   2.503  H44  B8F  77  
B8F  H45  H45  H  0  1  N  N  N  26.626   -1.595  -15.637   0.190  -1.777   1.108  H45  B8F  78  
B8F  H46  H46  H  0  1  N  N  N  25.965   -1.453   -9.381   3.732   3.926  -0.932  H46  B8F  79  
#   #
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
B8F  C4   C3   SING  N  N   1  
B8F  C4   C5   SING  N  N   2  
B8F  C23  C2   SING  N  N   3  
B8F  C3   O1   DOUB  N  N   4  
B8F  C3   C2   SING  N  N   5  
B8F  C5   C6   SING  N  N   6  
B8F  C26  C19  SING  N  N   7  
B8F  C27  C20  SING  N  N   8  
B8F  C30  C14  SING  N  N   9  
B8F  C2   C1   SING  N  N  10  
B8F  C2   C24  SING  N  N  11  
B8F  C1   C6   SING  N  N  12  
B8F  C1   C10  SING  N  N  13  
B8F  C19  C20  SING  N  N  14  
B8F  C19  C15  SING  N  N  15  
B8F  C6   C7   SING  N  N  16  
B8F  C6   C25  SING  N  N  17  
B8F  C7   C11  SING  N  N  18  
B8F  C7   C8   SING  N  N  19  
B8F  C20  C21  SING  N  N  20  
B8F  C11  C12  SING  N  N  21  
B8F  C9   C10  SING  N  N  22  
B8F  C9   C8   SING  N  N  23  
B8F  C14  C13  SING  N  N  24  
B8F  C14  C8   SING  N  N  25  
B8F  C14  C18  SING  N  N  26  
B8F  C12  C13  DOUB  N  N  27  
B8F  C13  C15  SING  N  N  28  
B8F  C8   C29  SING  N  N  29  
B8F  C15  C16  SING  N  N  30  
B8F  C21  C22  SING  N  N  31  
B8F  C18  C17  SING  N  N  32  
B8F  C17  C16  SING  N  N  33  
B8F  C16  C22  SING  N  N  34  
B8F  C16  C28  SING  N  N  35  
B8F  C28  O2   DOUB  N  N  36  
B8F  C28  O3   SING  N  N  37  
B8F  C4   H1   SING  N  N  38  
B8F  C4   H2   SING  N  N  39  
B8F  C5   H3   SING  N  N  40  
B8F  C5   H4   SING  N  N  41  
B8F  C11  H5   SING  N  N  42  
B8F  C11  H6   SING  N  N  43  
B8F  C7   H7   SING  N  N  44  
B8F  C9   H8   SING  N  N  45  
B8F  C9   H9   SING  N  N  46  
B8F  C10  H10  SING  N  N  47  
B8F  C10  H11  SING  N  N  48  
B8F  C12  H12  SING  N  N  49  
B8F  C1   H13  SING  N  N  50  
B8F  C15  H14  SING  N  N  51  
B8F  C17  H15  SING  N  N  52  
B8F  C17  H16  SING  N  N  53  
B8F  C18  H17  SING  N  N  54  
B8F  C18  H18  SING  N  N  55  
B8F  C19  H19  SING  N  N  56  
B8F  C20  H20  SING  N  N  57  
B8F  C21  H21  SING  N  N  58  
B8F  C21  H22  SING  N  N  59  
B8F  C22  H23  SING  N  N  60  
B8F  C22  H24  SING  N  N  61  
B8F  C23  H25  SING  N  N  62  
B8F  C23  H26  SING  N  N  63  
B8F  C23  H27  SING  N  N  64  
B8F  C24  H28  SING  N  N  65  
B8F  C24  H29  SING  N  N  66  
B8F  C24  H30  SING  N  N  67  
B8F  C25  H31  SING  N  N  68  
B8F  C25  H32  SING  N  N  69  
B8F  C25  H33  SING  N  N  70  
B8F  C26  H34  SING  N  N  71  
B8F  C26  H35  SING  N  N  72  
B8F  C26  H36  SING  N  N  73  
B8F  C27  H37  SING  N  N  74  
B8F  C27  H38  SING  N  N  75  
B8F  C27  H39  SING  N  N  76  
B8F  C29  H40  SING  N  N  77  
B8F  C29  H41  SING  N  N  78  
B8F  C29  H42  SING  N  N  79  
B8F  C30  H43  SING  N  N  80  
B8F  C30  H44  SING  N  N  81  
B8F  C30  H45  SING  N  N  82  
B8F  O3   H46  SING  N  N  83  
#   #
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
B8F  SMILES            ACDLabs               12.01  "C1C(=O)C(C3C(C1)(C2CC=C4C(C2(C)CC3)(CCC5(C4C(C(CC5)C)C)C(=O)O)C)C)(C)C"  
B8F  InChI             InChI                 1.03   "InChI=1S/C30H46O3/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/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,24+,27+,28-,29-,30+/m1/s1"  
B8F  InChIKey          InChI                 1.03   MUCRYNWJQNHDJH-OADIDDRXSA-N  
B8F  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O"  
B8F  SMILES            CACTVS                3.385  "C[CH]1CC[C]2(CC[C]3(C)C(=CC[CH]4[C]5(C)CCC(=O)C(C)(C)[CH]5CC[C]34C)[CH]2[CH]1C)C(O)=O"  
B8F  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O"  
B8F  SMILES            "OpenEye OEToolkits"  2.0.6  "CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)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
B8F  "SYSTEMATIC NAME"  ACDLabs               12.01  "(5beta)-3-oxours-12-en-28-oic acid"  
B8F  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},12~{a}~{R},14~{b}~{S})-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-10-oxidanylidene-1,2,3,4,5,6,6~{a},7,8,8~{a},11,12,13,14~{b}-tetradecahydropicene-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
B8F  "Create component"  2019-01-22  PDBJ  
B8F  "Initial release"   2020-01-15  RCSB  
B8F  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     B8F
_pdbx_chem_comp_synonyms.name        "Ursonic acid"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
