data_IFU
# 
_chem_comp.id                                    IFU 
_chem_comp.name                                  "(1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]cyclohexane-1,3-diol" 
_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                     2023-08-01 
_chem_comp.pdbx_modified_date                    2024-04-19 
_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                     IFU 
_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        8PZ8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
IFU C4  C1  C 0 1 N N N N N N -27.704 18.823 -4.911  0.997  -2.217 -0.604 C4  IFU 1  
IFU C5  C2  C 0 1 N N N N N N -26.197 18.945 -4.690  0.698  -3.691 -0.251 C5  IFU 2  
IFU C6  C3  C 0 1 N N N N N N -25.484 17.667 -4.307  -0.755 -3.939 -0.394 C6  IFU 3  
IFU C7  C4  C 0 1 N N N N N N -25.212 16.666 -5.437  -1.640 -3.138 0.550  C7  IFU 4  
IFU C8  C5  C 0 1 N N S N N N -26.151 16.686 -6.645  -1.929 -1.776 -0.044 C8  IFU 5  
IFU C10 C6  C 0 1 N N N N N N -24.653 14.793 -7.523  -4.352 -2.385 0.024  C10 IFU 6  
IFU C13 C7  C 0 1 N N N N N N -23.946 17.415 -11.090 -5.515 1.608  -0.786 C13 IFU 7  
IFU C15 C8  C 0 1 N N N N N N -22.658 19.573 -11.159 -7.384 3.149  -1.397 C15 IFU 8  
IFU C17 C9  C 0 1 N N N N N N -21.647 17.469 -12.078 -7.819 0.704  -1.124 C17 IFU 9  
IFU C20 C10 C 0 1 N N N N N N -29.578 14.972 -6.041  -0.295 0.970  2.127  C20 IFU 10 
IFU C21 C11 C 0 1 N N N N N N -28.072 15.184 -6.207  -1.237 -0.197 1.812  C21 IFU 11 
IFU C22 C12 C 0 1 N N N N N N -30.564 18.337 -5.154  2.592  0.032  0.219  C22 IFU 12 
IFU C24 C13 C 0 1 N N N N N N -32.807 19.359 -5.409  4.594  1.383  -0.016 C24 IFU 13 
IFU C26 C14 C 0 1 N N R N N N -33.127 21.834 -5.045  6.997  1.719  0.452  C26 IFU 14 
IFU C28 C15 C 0 1 N N N N N N -34.588 21.659 -5.407  7.270  1.232  -0.972 C28 IFU 15 
IFU C1  C16 C 0 1 N N N N N N -28.421 17.180 -7.639  -0.888 0.401  -0.541 C1  IFU 16 
IFU C11 C17 C 0 1 N N N N N N -24.886 16.950 -8.800  -3.671 -0.000 -0.279 C11 IFU 17 
IFU C12 C18 C 0 1 N N N N N N -24.251 16.353 -10.042 -5.163 0.285  -0.101 C12 IFU 18 
IFU C14 C19 C 0 1 N N N N N N -22.563 18.060 -11.023 -7.007 1.893  -0.608 C14 IFU 19 
IFU C18 C20 C 0 1 N N N N N N -29.744 17.290 -5.058  1.493  -0.249 0.910  C18 IFU 20 
IFU C19 C21 C 0 1 N N N N N N -30.164 15.849 -4.925  1.154  0.483  2.197  C19 IFU 21 
IFU C2  C22 C 0 1 N N R N N N -27.691 16.662 -6.389  -0.879 -0.769 0.445  C2  IFU 22 
IFU C23 C23 C 0 1 N N N N N N -32.004 18.315 -5.140  3.501  1.092  0.682  C23 IFU 23 
IFU C25 C24 C 0 1 N N N N N N -32.286 20.749 -5.697  5.611  2.369  0.512  C25 IFU 24 
IFU C29 C25 C 0 1 N N R N N N -35.079 20.313 -4.919  6.270  0.141  -1.342 C29 IFU 25 
IFU C3  C26 C 0 1 N N S N N N -28.232 17.402 -5.137  0.528  -1.307 0.455  C3  IFU 26 
IFU C31 C27 C 0 1 N N N N N N -34.295 19.212 -5.611  4.855  0.729  -1.355 C31 IFU 27 
IFU C9  C28 C 0 1 N N R N N N -25.589 15.949 -7.875  -3.319 -1.322 0.406  C9  IFU 28 
IFU O16 O1  O 0 1 N N N N N N -21.978 17.778 -9.738  -7.291 2.098  0.778  O16 IFU 29 
IFU O27 O2  O 0 1 N N N N N N -32.681 23.121 -5.469  7.047  0.610  1.352  O27 IFU 30 
IFU O30 O3  O 0 1 N N N N N N -34.839 20.218 -3.506  6.579  -0.368 -2.641 O30 IFU 31 
IFU H1  H1  H 0 1 N N N N N N -27.965 19.425 -5.794  2.072  -2.091 -0.732 H1  IFU 32 
IFU H2  H2  H 0 1 N N N N N N -28.209 19.234 -4.025  0.495  -1.964 -1.538 H2  IFU 33 
IFU H3  H3  H 0 1 N N N N N N -25.748 19.316 -5.623  1.247  -4.346 -0.927 H3  IFU 34 
IFU H4  H4  H 0 1 N N N N N N -26.032 19.678 -3.887  1.002  -3.889 0.777  H4  IFU 35 
IFU H5  H5  H 0 1 N N N N N N -26.098 17.157 -3.550  -1.044 -3.704 -1.418 H5  IFU 36 
IFU H6  H6  H 0 1 N N N N N N -24.515 17.945 -3.867  -0.941 -4.998 -0.220 H6  IFU 37 
IFU H7  H7  H 0 1 N N N N N N -25.259 15.657 -5.001  -2.578 -3.672 0.707  H7  IFU 38 
IFU H8  H8  H 0 1 N N N N N N -24.195 16.858 -5.808  -1.131 -3.014 1.506  H8  IFU 39 
IFU H9  H9  H 0 1 N N N N N N -26.028 17.729 -6.971  -1.901 -1.832 -1.132 H9  IFU 40 
IFU H10 H10 H 0 1 N N N N N N -25.175 14.087 -6.860  -5.353 -2.012 0.240  H10 IFU 41 
IFU H11 H11 H 0 1 N N N N N N -24.349 14.274 -8.444  -4.267 -2.608 -1.039 H11 IFU 42 
IFU H12 H12 H 0 1 N N N N N N -23.762 15.186 -7.012  -4.170 -3.292 0.601  H12 IFU 43 
IFU H13 H13 H 0 1 N N N N N N -24.694 18.215 -10.983 -4.935 2.414  -0.338 H13 IFU 44 
IFU H14 H14 H 0 1 N N N N N N -24.049 16.947 -12.080 -5.282 1.539  -1.849 H14 IFU 45 
IFU H15 H15 H 0 1 N N N N N N -23.328 19.970 -10.382 -7.168 2.992  -2.454 H15 IFU 46 
IFU H16 H16 H 0 1 N N N N N N -21.658 20.015 -11.042 -8.447 3.352  -1.270 H16 IFU 47 
IFU H17 H17 H 0 1 N N N N N N -23.057 19.827 -12.152 -6.805 3.996  -1.029 H17 IFU 48 
IFU H18 H18 H 0 1 N N N N N N -21.600 16.377 -11.953 -7.551 -0.191 -0.562 H18 IFU 49 
IFU H19 H19 H 0 1 N N N N N N -22.038 17.707 -13.078 -8.883 0.907  -0.997 H19 IFU 50 
IFU H20 H20 H 0 1 N N N N N N -20.639 17.895 -11.968 -7.603 0.547  -2.181 H20 IFU 51 
IFU H21 H21 H 0 1 N N N N N N -30.078 15.222 -6.988  -0.384 1.726  1.347  H21 IFU 52 
IFU H22 H22 H 0 1 N N N N N N -29.763 13.916 -5.796  -0.575 1.407  3.086  H22 IFU 53 
IFU H23 H23 H 0 1 N N N N N N -27.734 14.623 -7.091  -1.125 -0.971 2.572  H23 IFU 54 
IFU H24 H24 H 0 1 N N N N N N -27.563 14.798 -5.312  -2.267 0.158  1.801  H24 IFU 55 
IFU H25 H25 H 0 1 N N N N N N -30.098 19.306 -5.253  2.818  -0.517 -0.683 H25 IFU 56 
IFU H26 H26 H 0 1 N N N N N N -33.024 21.746 -3.953  7.754  2.449  0.738  H26 IFU 57 
IFU H27 H27 H 0 1 N N N N N N -35.180 22.457 -4.934  7.175  2.069  -1.665 H27 IFU 58 
IFU H28 H28 H 0 1 N N N N N N -34.703 21.716 -6.500  8.281  0.829  -1.030 H28 IFU 59 
IFU H29 H29 H 0 1 N N N N N N -29.507 17.165 -7.463  -1.717 1.068  -0.306 H29 IFU 60 
IFU H30 H30 H 0 1 N N N N N N -28.099 18.210 -7.851  0.052  0.948  -0.465 H30 IFU 61 
IFU H31 H31 H 0 1 N N N N N N -28.180 16.536 -8.498  -1.005 0.020  -1.556 H31 IFU 62 
IFU H32 H32 H 0 1 N N N N N N -24.095 17.450 -8.221  -3.438 -0.069 -1.342 H32 IFU 63 
IFU H33 H33 H 0 1 N N N N N N -25.629 17.694 -9.123  -3.090 0.807  0.169  H33 IFU 64 
IFU H34 H34 H 0 1 N N N N N N -24.942 15.614 -10.475 -5.396 0.354  0.962  H34 IFU 65 
IFU H35 H35 H 0 1 N N N N N N -23.313 15.855 -9.757  -5.744 -0.521 -0.548 H35 IFU 66 
IFU H36 H36 H 0 1 N N N N N N -31.262 15.794 -4.970  1.821  1.337  2.317  H36 IFU 67 
IFU H37 H37 H 0 1 N N N N N N -29.817 15.466 -3.954  1.271  -0.194 3.043  H37 IFU 68 
IFU H38 H38 H 0 1 N N N N N N -32.480 17.378 -4.892  3.280  1.635  1.589  H38 IFU 69 
IFU H39 H39 H 0 1 N N N N N N -31.256 20.825 -5.317  5.603  3.269  -0.104 H39 IFU 70 
IFU H40 H40 H 0 1 N N N N N N -32.288 20.908 -6.785  5.372  2.627  1.543  H40 IFU 71 
IFU H41 H41 H 0 1 N N N N N N -36.150 20.203 -5.143  6.326  -0.666 -0.612 H41 IFU 72 
IFU H42 H42 H 0 1 N N N N N N -27.856 16.820 -4.283  0.509  -1.967 1.322  H42 IFU 73 
IFU H43 H43 H 0 1 N N N N N N -34.511 19.247 -6.689  4.129  -0.067 -1.522 H43 IFU 74 
IFU H44 H44 H 0 1 N N N N N N -34.614 18.241 -5.204  4.775  1.474  -2.147 H44 IFU 75 
IFU H45 H45 H 0 1 N N N N N N -26.443 15.530 -8.428  -3.323 -1.183 1.487  H45 IFU 76 
IFU H46 H46 H 0 1 N N N N N N -22.530 18.136 -9.053  -8.221 2.285  0.965  H46 IFU 77 
IFU H47 H47 H 0 1 N N N N N N -33.212 23.792 -5.057  6.884  0.845  2.276  H47 IFU 78 
IFU H48 H48 H 0 1 N N N N N N -35.323 20.901 -3.056  5.983  -1.067 -2.942 H48 IFU 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 
IFU C17 C14 SING N N 1  
IFU C15 C14 SING N N 2  
IFU C13 C14 SING N N 3  
IFU C13 C12 SING N N 4  
IFU C14 O16 SING N N 5  
IFU C12 C11 SING N N 6  
IFU C11 C9  SING N N 7  
IFU C9  C10 SING N N 8  
IFU C9  C8  SING N N 9  
IFU C1  C2  SING N N 10 
IFU C8  C2  SING N N 11 
IFU C8  C7  SING N N 12 
IFU C2  C21 SING N N 13 
IFU C2  C3  SING N N 14 
IFU C21 C20 SING N N 15 
IFU C20 C19 SING N N 16 
IFU C25 C24 SING N N 17 
IFU C25 C26 SING N N 18 
IFU C31 C24 SING N N 19 
IFU C31 C29 SING N N 20 
IFU O27 C26 SING N N 21 
IFU C7  C6  SING N N 22 
IFU C24 C23 DOUB N N 23 
IFU C28 C26 SING N N 24 
IFU C28 C29 SING N N 25 
IFU C22 C23 SING N N 26 
IFU C22 C18 DOUB N E 27 
IFU C3  C18 SING N N 28 
IFU C3  C4  SING N N 29 
IFU C18 C19 SING N N 30 
IFU C29 O30 SING N N 31 
IFU C4  C5  SING N N 32 
IFU C5  C6  SING N N 33 
IFU C4  H1  SING N N 34 
IFU C4  H2  SING N N 35 
IFU C5  H3  SING N N 36 
IFU C5  H4  SING N N 37 
IFU C6  H5  SING N N 38 
IFU C6  H6  SING N N 39 
IFU C7  H7  SING N N 40 
IFU C7  H8  SING N N 41 
IFU C8  H9  SING N N 42 
IFU C10 H10 SING N N 43 
IFU C10 H11 SING N N 44 
IFU C10 H12 SING N N 45 
IFU C13 H13 SING N N 46 
IFU C13 H14 SING N N 47 
IFU C15 H15 SING N N 48 
IFU C15 H16 SING N N 49 
IFU C15 H17 SING N N 50 
IFU C17 H18 SING N N 51 
IFU C17 H19 SING N N 52 
IFU C17 H20 SING N N 53 
IFU C20 H21 SING N N 54 
IFU C20 H22 SING N N 55 
IFU C21 H23 SING N N 56 
IFU C21 H24 SING N N 57 
IFU C22 H25 SING N N 58 
IFU C26 H26 SING N N 59 
IFU C28 H27 SING N N 60 
IFU C28 H28 SING N N 61 
IFU C1  H29 SING N N 62 
IFU C1  H30 SING N N 63 
IFU C1  H31 SING N N 64 
IFU C11 H32 SING N N 65 
IFU C11 H33 SING N N 66 
IFU C12 H34 SING N N 67 
IFU C12 H35 SING N N 68 
IFU C19 H36 SING N N 69 
IFU C19 H37 SING N N 70 
IFU C23 H38 SING N N 71 
IFU C25 H39 SING N N 72 
IFU C25 H40 SING N N 73 
IFU C29 H41 SING N N 74 
IFU C3  H42 SING N N 75 
IFU C31 H43 SING N N 76 
IFU C31 H44 SING N N 77 
IFU C9  H45 SING N N 78 
IFU O16 H46 SING N N 79 
IFU O27 H47 SING N N 80 
IFU O30 H48 SING N N 81 
# 
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 
IFU InChI            InChI                1.06  "InChI=1S/C28H48O3/c1-20(9-7-15-27(2,3)31)25-11-5-6-12-26-22(10-8-16-28(25,26)4)14-13-21-17-23(29)19-24(30)18-21/h13-14,20,23-26,29-31H,5-12,15-19H2,1-4H3/b22-14+/t20-,23-,24-,25+,26+,28-/m1/s1" 
IFU InChIKey         InChI                1.06  XEWIJHYWJALCQQ-UBGSZRSCSA-N                                                                                                                                                                        
IFU SMILES_CANONICAL CACTVS               3.385 "C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@H]2C(/CCC[C@]12C)=C/[CH]=[C@]3C[C@@H](O)[CH2][C@H](O)C3"                                                                                                         
IFU SMILES           CACTVS               3.385 "C[CH](CCCC(C)(C)O)[CH]1CCCC[CH]2C(CCC[C]12C)=C[CH]=[C]3C[CH](O)[CH2][CH](O)C3"                                                                                                                    
IFU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C"                                                                                                                
IFU SMILES           "OpenEye OEToolkits" 2.0.7 "CC(CCCC(C)(C)O)C1CCCCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C"                                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           IFU 
_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~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]cyclohexane-1,3-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IFU "Create component" 2023-08-01 PDBE 
IFU "Initial release"  2024-04-24 RCSB 
# 
