data_FKF
#

_chem_comp.id                                   FKF
_chem_comp.name                                 "(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C28 H48 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-29
_chem_comp.pdbx_modified_date                   2021-01-15
_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                       432.679
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FKF
_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       7C7W
_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
FKF  C8    C1   C  0  1  N  N  R  12.359   2.713  26.218  -0.357   0.753  -0.597  C8    FKF   1  
FKF  C9    C2   C  0  1  N  N  S  10.885   3.060  26.571  -1.088  -0.479  -0.041  C9    FKF   2  
FKF  C7    C3   C  0  1  N  N  N  12.591   1.251  26.016  -1.300   1.956  -0.558  C7    FKF   3  
FKF  O4    O1   O  0  1  N  N  N  14.290   7.282  19.381   8.049   0.951   1.131  O4    FKF   4  
FKF  C3    C4   C  0  1  N  N  S   8.149   0.556  26.367  -4.415  -0.536   1.119  C3    FKF   5  
FKF  C6    C5   C  0  1  N  N  N  11.959   0.415  27.124  -2.532   1.666  -1.418  C6    FKF   6  
FKF  C5    C6   C  0  1  N  N  R  10.488   0.720  27.399  -3.258   0.434  -0.873  C5    FKF   7  
FKF  C4    C7   C  0  1  N  N  N   9.640   0.179  26.243  -3.691   0.696   0.572  C4    FKF   8  
FKF  C2    C8   C  0  1  N  N  N   7.970   2.035  26.717  -3.474  -1.742   1.078  C2    FKF   9  
FKF  C1    C9   C  0  1  N  N  N   8.785   2.444  27.946  -3.054  -1.988  -0.351  C1    FKF  10  
FKF  C10   C10  C  0  1  N  N  S  10.251   2.212  27.720  -2.327  -0.755  -0.894  C10   FKF  11  
FKF  O4A   O2   O  0  1  N  N  N  15.273   9.132  19.487   9.230  -0.179  -0.355  O4A   FKF  12  
FKF  C24   C11  C  0  1  N  N  N  14.566   8.307  20.043   8.063   0.172   0.209  C24   FKF  13  
FKF  C23   C12  C  0  1  N  N  N  14.088   8.510  21.499   6.772  -0.407  -0.310  C23   FKF  14  
FKF  C22   C13  C  0  1  N  N  N  13.640   7.151  22.083   5.601   0.152   0.501  C22   FKF  15  
FKF  C20   C14  C  0  1  N  N  R  13.474   7.020  23.584   4.290  -0.435  -0.025  C20   FKF  16  
FKF  C21   C15  C  0  1  N  N  N  12.419   7.998  24.098   4.271  -1.945   0.225  C21   FKF  17  
FKF  C17   C16  C  0  1  N  N  R  13.141   5.529  23.866   3.111   0.217   0.701  C17   FKF  18  
FKF  C13   C17  C  0  1  N  N  R  12.702   5.056  25.242   1.793  -0.246   0.090  C13   FKF  19  
FKF  C18   C18  C  0  1  N  N  N  13.725   5.521  26.246   1.985  -0.527  -1.402  C18   FKF  20  
FKF  C12   C19  C  0  1  N  N  N  11.286   5.399  25.669   1.118  -1.431   0.751  C12   FKF  21  
FKF  C16   C20  C  0  1  N  N  N  14.313   4.578  23.537   3.140   1.752   0.499  C16   FKF  22  
FKF  C15   C21  C  0  1  N  N  N  14.196   3.396  24.509   1.781   2.134  -0.150  C15   FKF  23  
FKF  C14   C22  C  0  1  N  N  S  12.800   3.549  25.020   0.863   0.984   0.275  C14   FKF  24  
FKF  C11   C23  C  0  1  N  N  N  10.800   4.556  26.854  -0.183  -1.706  -0.021  C11   FKF  25  
FKF  C19   C24  C  0  1  N  N  N  10.919   2.489  29.028  -1.905  -1.005  -2.343  C19   FKF  26  
FKF  C29   C25  C  0  1  N  N  N   7.435  -0.235  27.445  -5.650  -0.824   0.262  C29   FKF  27  
FKF  C25   C26  C  0  1  N  N  N   7.097  -1.692  27.136  -6.676   0.294   0.455  C25   FKF  28  
FKF  C26   C27  C  0  1  N  N  N   5.932  -2.069  28.035  -7.971  -0.071  -0.273  C26   FKF  29  
FKF  C27   C28  C  0  1  N  N  N   6.752  -2.080  25.692  -6.964   0.471   1.948  C27   FKF  30  
FKF  O28   O3   O  0  1  N  N  N   8.235  -2.464  27.492  -6.158   1.515  -0.078  O28   FKF  31  
FKF  H8    H1   H  0  1  N  N  N  12.972   3.029  27.075  -0.044   0.564  -1.624  H8    FKF  32  
FKF  H9    H2   H  0  1  N  N  N  10.288   2.866  25.668  -1.415  -0.265   0.976  H9    FKF  33  
FKF  H7    H3   H  0  1  N  N  N  12.154   0.952  25.052  -1.610   2.141   0.471  H7    FKF  34  
FKF  H7A   H4   H  0  1  N  N  N  13.675   1.062  26.002  -0.785   2.835  -0.945  H7A   FKF  35  
FKF  H3    H5   H  0  1  N  N  N   7.659   0.362  25.401  -4.722  -0.350   2.148  H3    FKF  36  
FKF  H6    H6   H  0  1  N  N  N  12.041  -0.645  26.842  -3.204   2.524  -1.391  H6    FKF  37  
FKF  H6A   H7   H  0  1  N  N  N  12.524   0.593  28.051  -2.222   1.480  -2.446  H6A   FKF  38  
FKF  H5    H8   H  0  1  N  N  N  10.204   0.152  28.298  -4.135   0.227  -1.487  H5    FKF  39  
FKF  H4A   H9   H  0  1  N  N  N   9.725  -0.918  26.228  -4.362   1.554   0.600  H4A   FKF  40  
FKF  H4    H10  H  0  1  N  N  N  10.029   0.590  25.300  -2.812   0.901   1.183  H4    FKF  41  
FKF  H2    H11  H  0  1  N  N  N   8.294   2.643  25.859  -2.596  -1.538   1.690  H2    FKF  42  
FKF  H2A   H12  H  0  1  N  N  N   6.905   2.224  26.920  -3.991  -2.619   1.466  H2A   FKF  43  
FKF  H1    H13  H  0  1  N  N  N   8.617   3.512  28.150  -2.383  -2.846  -0.390  H1    FKF  44  
FKF  H1A   H14  H  0  1  N  N  N   8.456   1.849  28.811  -3.936  -2.188  -0.960  H1A   FKF  45  
FKF  H10   H15  H  0  1  N  N  N  15.491   8.826  18.614  10.032   0.218   0.011  H10   FKF  46  
FKF  H23   H16  H  0  1  N  N  N  14.913   8.916  22.103   6.649  -0.139  -1.359  H23   FKF  47  
FKF  H23A  H17  H  0  0  N  N  N  13.242   9.213  21.514   6.795  -1.492  -0.213  H23A  FKF  48  
FKF  H22   H18  H  0  1  N  N  N  12.668   6.908  21.628   5.724  -0.116   1.550  H22   FKF  49  
FKF  H22A  H19  H  0  0  N  N  N  14.387   6.405  21.774   5.577   1.238   0.404  H22A  FKF  50  
FKF  H20   H20  H  0  1  N  N  N  14.434   7.255  24.067   4.209  -0.243  -1.095  H20   FKF  51  
FKF  H21   H21  H  0  1  N  N  N  12.315   7.886  25.187   4.280  -2.135   1.298  H21   FKF  52  
FKF  H21B  H22  H  0  0  N  N  N  12.728   9.027  23.863   3.369  -2.374  -0.213  H21B  FKF  53  
FKF  H21A  H23  H  0  0  N  N  N  11.455   7.785  23.614   5.149  -2.400  -0.233  H21A  FKF  54  
FKF  H17   H24  H  0  1  N  N  N  12.329   5.263  23.173   3.141  -0.027   1.763  H17   FKF  55  
FKF  H18   H25  H  0  1  N  N  N  13.429   5.190  27.252   2.740  -1.303  -1.531  H18   FKF  56  
FKF  H18B  H26  H  0  0  N  N  N  14.707   5.094  25.994   1.042  -0.863  -1.833  H18B  FKF  57  
FKF  H18A  H27  H  0  0  N  N  N  13.787   6.619  26.225   2.310   0.384  -1.905  H18A  FKF  58  
FKF  H12   H28  H  0  1  N  N  N  11.253   6.460  25.956   1.770  -2.303   0.703  H12   FKF  59  
FKF  H12A  H29  H  0  0  N  N  N  10.611   5.229  24.817   0.889  -1.195   1.791  H12A  FKF  60  
FKF  H16   H30  H  0  1  N  N  N  14.237   4.225  22.498   3.249   2.254   1.461  H16   FKF  61  
FKF  H16A  H31  H  0  0  N  N  N  15.274   5.094  23.679   3.961   2.027  -0.163  H16A  FKF  62  
FKF  H15   H32  H  0  1  N  N  N  14.328   2.436  23.988   1.419   3.083   0.245  H15   FKF  63  
FKF  H15A  H33  H  0  0  N  N  N  14.931   3.475  25.324   1.871   2.176  -1.236  H15A  FKF  64  
FKF  H14   H34  H  0  1  N  N  N  12.120   3.303  24.191   0.567   1.100   1.318  H14   FKF  65  
FKF  H11A  H35  H  0  0  N  N  N  11.422   4.786  27.731  -0.713  -2.532   0.455  H11A  FKF  66  
FKF  H11   H36  H  0  1  N  N  N   9.753   4.817  27.068   0.062  -1.985  -1.046  H11   FKF  67  
FKF  H19A  H37  H  0  0  N  N  N  10.452   1.879  29.815  -1.237  -1.865  -2.384  H19A  FKF  68  
FKF  H19   H38  H  0  1  N  N  N  11.987   2.237  28.955  -2.789  -1.202  -2.950  H19   FKF  69  
FKF  H19B  H39  H  0  0  N  N  N  10.810   3.555  29.277  -1.389  -0.125  -2.728  H19B  FKF  70  
FKF  HO1B  H40  H  0  0  N  N  N   8.075  -0.227  28.340  -5.361  -0.874  -0.787  HO1B  FKF  71  
FKF  H31   H41  H  0  1  N  N  N   6.490   0.284  27.665  -6.088  -1.775   0.564  H31   FKF  72  
FKF  H262  H42  H  0  0  N  N  N   6.167  -1.796  29.074  -8.367  -1.001   0.133  H262  FKF  73  
FKF  H26   H43  H  0  1  N  N  N   5.029  -1.531  27.710  -8.703   0.726  -0.136  H26   FKF  74  
FKF  H261  H44  H  0  0  N  N  N   5.756  -3.153  27.972  -7.767  -0.196  -1.337  H261  FKF  75  
FKF  H272  H45  H  0  0  N  N  N   6.536  -3.157  25.643  -6.068   0.838   2.449  H272  FKF  76  
FKF  H27   H46  H  0  1  N  N  N   5.869  -1.513  25.361  -7.773   1.189   2.080  H27   FKF  77  
FKF  H271  H47  H  0  0  N  N  N   7.604  -1.847  25.036  -7.254  -0.488   2.378  H271  FKF  78  
FKF  H30   H48  H  0  1  N  N  N   8.491  -2.259  28.384  -5.952   1.475  -1.022  H30   FKF  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
FKF  O4   C24   DOUB  N  N   1  
FKF  O4A  C24   SING  N  N   2  
FKF  C24  C23   SING  N  N   3  
FKF  C23  C22   SING  N  N   4  
FKF  C22  C20   SING  N  N   5  
FKF  C16  C17   SING  N  N   6  
FKF  C16  C15   SING  N  N   7  
FKF  C20  C17   SING  N  N   8  
FKF  C20  C21   SING  N  N   9  
FKF  C17  C13   SING  N  N  10  
FKF  C15  C14   SING  N  N  11  
FKF  C14  C13   SING  N  N  12  
FKF  C14  C8    SING  N  N  13  
FKF  C13  C12   SING  N  N  14  
FKF  C13  C18   SING  N  N  15  
FKF  C12  C11   SING  N  N  16  
FKF  C27  C25   SING  N  N  17  
FKF  C7   C8    SING  N  N  18  
FKF  C7   C6    SING  N  N  19  
FKF  C8   C9    SING  N  N  20  
FKF  C4   C3    SING  N  N  21  
FKF  C4   C5    SING  N  N  22  
FKF  C3   C2    SING  N  N  23  
FKF  C3   C29   SING  N  N  24  
FKF  C9   C11   SING  N  N  25  
FKF  C9   C10   SING  N  N  26  
FKF  C2   C1    SING  N  N  27  
FKF  C6   C5    SING  N  N  28  
FKF  C25  C29   SING  N  N  29  
FKF  C25  O28   SING  N  N  30  
FKF  C25  C26   SING  N  N  31  
FKF  C5   C10   SING  N  N  32  
FKF  C10  C1    SING  N  N  33  
FKF  C10  C19   SING  N  N  34  
FKF  C8   H8    SING  N  N  35  
FKF  C9   H9    SING  N  N  36  
FKF  C7   H7    SING  N  N  37  
FKF  C7   H7A   SING  N  N  38  
FKF  C3   H3    SING  N  N  39  
FKF  C6   H6    SING  N  N  40  
FKF  C6   H6A   SING  N  N  41  
FKF  C5   H5    SING  N  N  42  
FKF  C4   H4A   SING  N  N  43  
FKF  C4   H4    SING  N  N  44  
FKF  C2   H2    SING  N  N  45  
FKF  C2   H2A   SING  N  N  46  
FKF  C1   H1    SING  N  N  47  
FKF  C1   H1A   SING  N  N  48  
FKF  O4A  H10   SING  N  N  49  
FKF  C23  H23   SING  N  N  50  
FKF  C23  H23A  SING  N  N  51  
FKF  C22  H22   SING  N  N  52  
FKF  C22  H22A  SING  N  N  53  
FKF  C20  H20   SING  N  N  54  
FKF  C21  H21   SING  N  N  55  
FKF  C21  H21B  SING  N  N  56  
FKF  C21  H21A  SING  N  N  57  
FKF  C17  H17   SING  N  N  58  
FKF  C18  H18   SING  N  N  59  
FKF  C18  H18B  SING  N  N  60  
FKF  C18  H18A  SING  N  N  61  
FKF  C12  H12   SING  N  N  62  
FKF  C12  H12A  SING  N  N  63  
FKF  C16  H16   SING  N  N  64  
FKF  C16  H16A  SING  N  N  65  
FKF  C15  H15   SING  N  N  66  
FKF  C15  H15A  SING  N  N  67  
FKF  C14  H14   SING  N  N  68  
FKF  C11  H11A  SING  N  N  69  
FKF  C11  H11   SING  N  N  70  
FKF  C19  H19A  SING  N  N  71  
FKF  C19  H19   SING  N  N  72  
FKF  C19  H19B  SING  N  N  73  
FKF  C29  HO1B  SING  N  N  74  
FKF  C29  H31   SING  N  N  75  
FKF  C26  H262  SING  N  N  76  
FKF  C26  H26   SING  N  N  77  
FKF  C26  H261  SING  N  N  78  
FKF  C27  H272  SING  N  N  79  
FKF  C27  H27   SING  N  N  80  
FKF  C27  H271  SING  N  N  81  
FKF  O28  H30   SING  N  N  82  
#   #
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
FKF  InChI             InChI                 1.03   "InChI=1S/C28H48O3/c1-18(6-11-25(29)30)22-9-10-23-21-8-7-20-16-19(17-26(2,3)31)12-14-27(20,4)24(21)13-15-28(22,23)5/h18-24,31H,6-17H2,1-5H3,(H,29,30)/t18-,19+,20-,21+,22-,23+,24+,27+,28-/m1/s1"  
FKF  InChIKey          InChI                 1.03   YEJWIEPCSOSHIJ-WDGWKBJASA-N  
FKF  SMILES_CANONICAL  CACTVS                3.385  "C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)CC(C)(C)O"  
FKF  SMILES            CACTVS                3.385  "C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)CC(C)(C)O"  
FKF  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)CC(C)(C)O)C)C"  
FKF  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)CC(C)(C)O)C)C"  
#
_pdbx_chem_comp_identifier.comp_id          FKF
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "(4~{R})-4-[(3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic 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
FKF  "Create component"  2020-05-29  PDBJ  
FKF  "Initial release"   2021-01-20  RCSB  
##
