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 #