data_SRF
# 
_chem_comp.id                                    SRF 
_chem_comp.name                                  "(1~{S},3~{Z})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R})-5,5-bis(fluoranyl)-6-methyl-6-oxidanyl-heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H42 F2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-13 
_chem_comp.pdbx_modified_date                    2024-03-22 
_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                        436.618 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SRF 
_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        8IQN 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
SRF C4  C1  C 0 1 N N N N N N -9.960  -6.865  -31.155 -4.566 -1.351 -2.147 C4  SRF 1  
SRF C5  C2  C 0 1 N N N N N N -8.739  -7.315  -31.435 -5.144 -1.447 -0.950 C5  SRF 2  
SRF C6  C3  C 0 1 N N N N N N -8.208  -8.568  -30.787 -5.522 -2.789 -0.355 C6  SRF 3  
SRF C7  C4  C 0 1 N N N N N N -7.467  -9.473  -31.766 -6.949 -2.689 0.192  C7  SRF 4  
SRF C8  C5  C 0 1 N N S N N N -6.461  -8.683  -32.571 -7.030 -1.567 1.228  C8  SRF 5  
SRF C9  C6  C 0 1 N N N N N N -7.145  -7.509  -33.341 -6.799 -0.215 0.548  C9  SRF 6  
SRF C10 C7  C 0 1 N N N N N N -7.968  -6.638  -32.440 -5.443 -0.250 -0.136 C10 SRF 7  
SRF C12 C8  C 0 1 N N N N N N -7.908  -5.288  -32.703 -4.561 0.763  -0.010 C12 SRF 8  
SRF C14 C9  C 0 1 N N N N N N -12.744 1.517   -30.998 2.592  1.822  1.359  C14 SRF 9  
SRF C15 C10 C 0 1 N N N N N N -18.751 -1.324  -32.143 7.005  -0.592 1.933  C15 SRF 10 
SRF F2  F1  F 0 1 N N N N N N -16.432 -1.463  -30.747 6.416  0.424  -0.679 F2  SRF 11 
SRF C18 C11 C 0 1 N N N N N N -16.424 -1.050  -31.990 5.759  -0.727 -0.229 C18 SRF 12 
SRF F1  F2  F 0 1 N N N N N N -16.063 -1.957  -32.854 5.452  -1.546 -1.321 F1  SRF 13 
SRF C17 C12 C 0 1 N N N N N N -17.661 -0.305  -32.353 6.668  -1.488 0.739  C17 SRF 14 
SRF C16 C13 C 0 1 N N N N N N -17.644 0.293   -33.746 7.959  -1.885 0.020  C16 SRF 15 
SRF O13 O1  O 0 1 N N N N N N -17.981 0.681   -31.382 5.998  -2.663 1.198  O13 SRF 16 
SRF C19 C14 C 0 1 N N N N N N -15.255 -0.024  -32.045 4.469  -0.330 0.490  C19 SRF 17 
SRF C20 C15 C 0 1 N N N N N N -13.931 -0.620  -31.412 3.559  0.431  -0.477 C20 SRF 18 
SRF C22 C16 C 0 1 N N R N N N -12.685 0.185   -31.788 2.269  0.828  0.242  C22 SRF 19 
SRF C25 C17 C 0 1 N N R N N N -11.279 -0.455  -31.558 1.308  1.478  -0.757 C25 SRF 20 
SRF C29 C18 C 0 1 N N R N N N -10.742 -1.510  -32.513 -0.010 1.816  -0.078 C29 SRF 21 
SRF C24 C19 C 0 1 N N N N N N -11.663 -2.725  -32.607 -0.307 0.770  0.998  C24 SRF 22 
SRF C30 C20 C 0 1 N N S N N N -9.445  -1.942  -31.772 -1.048 1.676  -1.228 C30 SRF 23 
SRF C27 C21 C 0 1 N N N N N N -9.918  -2.127  -30.344 -0.613 0.354  -1.863 C27 SRF 24 
SRF C26 C22 C 0 1 N N N N N N -11.021 -1.048  -30.161 0.938  0.475  -1.879 C26 SRF 25 
SRF C31 C23 C 0 1 N N N N N N -8.704  -2.968  -32.516 -2.391 1.693  -0.561 C31 SRF 26 
SRF C32 C24 C 0 1 N N N N N N -8.199  -2.521  -33.866 -2.688 2.934  0.268  C32 SRF 27 
SRF C33 C25 C 0 1 N N N N N N -9.460  -2.050  -34.663 -1.540 3.228  1.232  C33 SRF 28 
SRF C28 C26 C 0 1 N N N N N N -10.252 -1.000  -33.883 -0.176 3.193  0.522  C28 SRF 29 
SRF C23 C27 C 0 1 N N N N N N -8.546  -4.190  -32.027 -3.263 0.692  -0.685 C23 SRF 30 
SRF O3  O2  O 0 1 N N N N N N -5.434  -8.205  -31.662 -8.321 -1.577 1.840  O3  SRF 31 
SRF H1  H1  H 0 1 N N N N N N -10.585 -7.399  -30.455 -4.355 -2.243 -2.718 H1  SRF 32 
SRF H2  H2  H 0 1 N N N N N N -10.326 -5.966  -31.628 -4.312 -0.381 -2.548 H2  SRF 33 
SRF H3  H3  H 0 1 N N N N N N -9.053  -9.129  -30.361 -5.477 -3.558 -1.126 H3  SRF 34 
SRF H4  H4  H 0 1 N N N N N N -7.516  -8.281  -29.982 -4.834 -3.039 0.453  H4  SRF 35 
SRF H5  H5  H 0 1 N N N N N N -8.194  -9.935  -32.450 -7.637 -2.477 -0.626 H5  SRF 36 
SRF H6  H6  H 0 1 N N N N N N -6.942  -10.259 -31.204 -7.224 -3.634 0.661  H6  SRF 37 
SRF H7  H7  H 0 1 N N N N N N -6.005  -9.354  -33.314 -6.266 -1.723 1.991  H7  SRF 38 
SRF H8  H8  H 0 1 N N N N N N -6.365  -6.893  -33.812 -7.581 -0.037 -0.191 H8  SRF 39 
SRF H9  H9  H 0 1 N N N N N N -7.799  -7.930  -34.119 -6.811 0.579  1.294  H9  SRF 40 
SRF H10 H10 H 0 1 N N N N N N -7.289  -5.012  -33.543 -4.812 1.626  0.588  H10 SRF 41 
SRF H11 H11 H 0 1 N N N N N N -13.727 1.988   -31.145 3.276  1.359  2.070  H11 SRF 42 
SRF H12 H12 H 0 1 N N N N N N -12.590 1.315   -29.928 3.058  2.710  0.932  H12 SRF 43 
SRF H13 H13 H 0 1 N N N N N N -11.956 2.193   -31.361 1.673  2.105  1.871  H13 SRF 44 
SRF H14 H14 H 0 1 N N N N N N -18.699 -1.711  -31.114 6.085  -0.309 2.445  H14 SRF 45 
SRF H15 H15 H 0 1 N N N N N N -19.731 -0.852  -32.308 7.652  -1.134 2.622  H15 SRF 46 
SRF H16 H16 H 0 1 N N N N N N -18.619 -2.153  -32.853 7.516  0.304  1.582  H16 SRF 47 
SRF H17 H17 H 0 1 N N N N N N -16.825 1.024   -33.822 8.607  -2.427 0.709  H17 SRF 48 
SRF H18 H18 H 0 1 N N N N N N -17.491 -0.506  -34.486 7.720  -2.523 -0.831 H18 SRF 49 
SRF H19 H19 H 0 1 N N N N N N -18.603 0.795   -33.941 8.471  -0.989 -0.331 H19 SRF 50 
SRF H20 H20 H 0 1 N N N N N N -17.986 0.286   -30.518 5.754  -3.278 0.493  H20 SRF 51 
SRF H21 H21 H 0 1 N N N N N N -15.061 0.242   -33.095 3.957  -1.226 0.841  H21 SRF 52 
SRF H22 H22 H 0 1 N N N N N N -15.544 0.878   -31.486 4.708  0.308  1.341  H22 SRF 53 
SRF H23 H23 H 0 1 N N N N N N -14.033 -0.620  -30.317 4.071  1.327  -0.828 H23 SRF 54 
SRF H24 H24 H 0 1 N N N N N N -13.804 -1.653  -31.768 3.320  -0.207 -1.328 H24 SRF 55 
SRF H25 H25 H 0 1 N N N N N N -12.759 0.433   -32.857 1.803  -0.059 0.669  H25 SRF 56 
SRF H26 H26 H 0 1 N N N N N N -10.575 0.387   -31.640 1.757  2.375  -1.184 H26 SRF 57 
SRF H27 H27 H 0 1 N N N N N N -11.971 -3.031  -31.596 -0.121 -0.227 0.597  H27 SRF 58 
SRF H28 H28 H 0 1 N N N N N N -12.553 -2.465  -33.199 0.338  0.941  1.860  H28 SRF 59 
SRF H29 H29 H 0 1 N N N N N N -11.128 -3.554  -33.094 -1.350 0.849  1.304  H29 SRF 60 
SRF H30 H30 H 0 1 N N N N N N -8.805  -1.047  -31.761 -0.953 2.496  -1.939 H30 SRF 61 
SRF H31 H31 H 0 1 N N N N N N -10.332 -3.136  -30.198 -0.928 -0.491 -1.251 H31 SRF 62 
SRF H32 H32 H 0 1 N N N N N N -9.092  -1.964  -29.636 -1.004 0.265  -2.877 H32 SRF 63 
SRF H33 H33 H 0 1 N N N N N N -10.676 -0.263  -29.472 1.274  0.852  -2.845 H33 SRF 64 
SRF H34 H34 H 0 1 N N N N N N -11.940 -1.505  -29.765 1.391  -0.496 -1.678 H34 SRF 65 
SRF H35 H35 H 0 1 N N N N N N -7.708  -3.357  -34.386 -2.825 3.786  -0.398 H35 SRF 66 
SRF H36 H36 H 0 1 N N N N N N -7.487  -1.691  -33.752 -3.603 2.774  0.839  H36 SRF 67 
SRF H37 H37 H 0 1 N N N N N N -10.108 -2.918  -34.854 -1.687 4.216  1.669  H37 SRF 68 
SRF H38 H38 H 0 1 N N N N N N -9.137  -1.616  -35.621 -1.545 2.484  2.028  H38 SRF 69 
SRF H39 H39 H 0 1 N N N N N N -9.607  -0.124  -33.721 0.621  3.381  1.242  H39 SRF 70 
SRF H40 H40 H 0 1 N N N N N N -11.127 -0.706  -34.481 -0.149 3.945  -0.266 H40 SRF 71 
SRF H41 H41 H 0 1 N N N N N N -8.930  -4.378  -31.035 -3.012 -0.171 -1.284 H41 SRF 72 
SRF H42 H42 H 0 1 N N N N N N -5.040  -8.943  -31.212 -8.444 -0.891 2.510  H42 SRF 73 
# 
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 
SRF C33 C28 SING N N 1  
SRF C33 C32 SING N N 2  
SRF C28 C29 SING N N 3  
SRF C32 C31 SING N N 4  
SRF C16 C17 SING N N 5  
SRF C9  C8  SING N N 6  
SRF C9  C10 SING N N 7  
SRF F1  C18 SING N N 8  
SRF C12 C10 DOUB N Z 9  
SRF C12 C23 SING N N 10 
SRF C24 C29 SING N N 11 
SRF C8  C7  SING N N 12 
SRF C8  O3  SING N N 13 
SRF C31 C23 DOUB N E 14 
SRF C31 C30 SING N N 15 
SRF C29 C30 SING N N 16 
SRF C29 C25 SING N N 17 
SRF C10 C5  SING N N 18 
SRF C17 C15 SING N N 19 
SRF C17 C18 SING N N 20 
SRF C17 O13 SING N N 21 
SRF C19 C18 SING N N 22 
SRF C19 C20 SING N N 23 
SRF C18 F2  SING N N 24 
SRF C22 C25 SING N N 25 
SRF C22 C20 SING N N 26 
SRF C22 C14 SING N N 27 
SRF C30 C27 SING N N 28 
SRF C7  C6  SING N N 29 
SRF C25 C26 SING N N 30 
SRF C5  C4  DOUB N N 31 
SRF C5  C6  SING N N 32 
SRF C27 C26 SING N N 33 
SRF C4  H1  SING N N 34 
SRF C4  H2  SING N N 35 
SRF C6  H3  SING N N 36 
SRF C6  H4  SING N N 37 
SRF C7  H5  SING N N 38 
SRF C7  H6  SING N N 39 
SRF C8  H7  SING N N 40 
SRF C9  H8  SING N N 41 
SRF C9  H9  SING N N 42 
SRF C12 H10 SING N N 43 
SRF C14 H11 SING N N 44 
SRF C14 H12 SING N N 45 
SRF C14 H13 SING N N 46 
SRF C15 H14 SING N N 47 
SRF C15 H15 SING N N 48 
SRF C15 H16 SING N N 49 
SRF C16 H17 SING N N 50 
SRF C16 H18 SING N N 51 
SRF C16 H19 SING N N 52 
SRF O13 H20 SING N N 53 
SRF C19 H21 SING N N 54 
SRF C19 H22 SING N N 55 
SRF C20 H23 SING N N 56 
SRF C20 H24 SING N N 57 
SRF C22 H25 SING N N 58 
SRF C25 H26 SING N N 59 
SRF C24 H27 SING N N 60 
SRF C24 H28 SING N N 61 
SRF C24 H29 SING N N 62 
SRF C30 H30 SING N N 63 
SRF C27 H31 SING N N 64 
SRF C27 H32 SING N N 65 
SRF C26 H33 SING N N 66 
SRF C26 H34 SING N N 67 
SRF C32 H35 SING N N 68 
SRF C32 H36 SING N N 69 
SRF C33 H37 SING N N 70 
SRF C33 H38 SING N N 71 
SRF C28 H39 SING N N 72 
SRF C28 H40 SING N N 73 
SRF C23 H41 SING N N 74 
SRF O3  H42 SING N N 75 
# 
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 
SRF InChI            InChI                1.06  "InChI=1S/C27H42F2O2/c1-18-8-11-22(30)17-21(18)10-9-20-7-6-15-26(5)23(12-13-24(20)26)19(2)14-16-27(28,29)25(3,4)31/h9-10,19,22-24,30-31H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22+,23-,24+,26-/m1/s1" 
SRF InChIKey         InChI                1.06  LRNVEDCUBISUTC-CMOHYRQESA-N                                                                                                                                                                            
SRF SMILES_CANONICAL CACTVS               3.385 "C[C@H](CCC(F)(F)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O)CCC/3=C"                                                                                                                       
SRF SMILES           CACTVS               3.385 "C[CH](CCC(F)(F)C(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C"                                                                                                                                 
SRF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](CCC(C(C)(C)O)(F)F)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C"                                                                                                                     
SRF SMILES           "OpenEye OEToolkits" 2.0.7 "CC(CCC(C(C)(C)O)(F)F)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C"                                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           SRF 
_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        "(1~{S},3~{Z})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R})-5,5-bis(fluoranyl)-6-methyl-6-oxidanyl-heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
SRF "Create component" 2023-04-13 PDBJ 
SRF "Initial release"  2024-03-27 RCSB 
# 
