data_A1IQM
# 
_chem_comp.id                                    A1IQM 
_chem_comp.name                                  "(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(2~{R})-5-trimethylsilylpentan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H46 O2 Si" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-01 
_chem_comp.pdbx_modified_date                    2024-12-06 
_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                        430.738 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IQM 
_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        9GY8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1IQM C7   C1  C  0 1 N N N N N N -28.682 18.206 -4.021  0.287  -0.752 -1.960 C7   A1IQM 1  
A1IQM C8   C2  C  0 1 N N N N N N -27.194 17.932 -4.368  -1.262 -0.875 -2.022 C8   A1IQM 2  
A1IQM C9   C3  C  0 1 N N R N N N -27.192 16.581 -5.118  -1.681 -1.732 -0.799 C9   A1IQM 3  
A1IQM C1   C4  C  0 1 N N N N N N -30.637 15.096 -6.423  1.080  -3.222 1.501  C1   A1IQM 4  
A1IQM C5   C5  C  0 1 N N R N N N -28.596 16.508 -5.772  -0.391 -1.983 -0.033 C5   A1IQM 5  
A1IQM C6   C6  C  0 1 N N N N N N -29.133 15.110 -6.130  -0.255 -3.275 0.739  C6   A1IQM 6  
A1IQM C4   C7  C  0 1 N N S N N N -29.458 16.997 -4.579  0.695  -1.983 -1.148 C4   A1IQM 7  
A1IQM C3   C8  C  0 1 N N N N N N -30.925 17.061 -4.934  2.009  -1.917 -0.428 C3   A1IQM 8  
A1IQM C2   C9  C  0 1 N N N N N N -31.464 15.716 -5.290  2.266  -3.048 0.558  C2   A1IQM 9  
A1IQM C10  C10 C  0 1 N N N N N N -31.622 18.227 -4.983  2.889  -0.938 -0.637 C10  A1IQM 10 
A1IQM C11  C11 C  0 1 N N N N N N -33.018 18.326 -5.254  4.158  -0.925 0.095  C11  A1IQM 11 
A1IQM C12  C12 C  0 1 N N N N N N -33.737 19.462 -5.441  5.049  0.066  -0.116 C12  A1IQM 12 
A1IQM C13  C13 C  0 1 N N N N N N -35.230 19.403 -5.641  6.372  0.115  0.621  C13  A1IQM 13 
A1IQM C14  C14 C  0 1 N N R N N N -35.947 20.604 -5.060  6.582  1.541  1.141  C14  A1IQM 14 
A1IQM C15  C15 C  0 1 N N N N N N -35.341 21.873 -5.618  6.546  2.529  -0.026 C15  A1IQM 15 
A1IQM C16  C16 C  0 1 N N S N N N -33.881 21.978 -5.215  5.141  2.560  -0.637 C16  A1IQM 16 
A1IQM C17  C17 C  0 1 N N N N N N -33.111 20.771 -5.690  4.784  1.152  -1.083 C17  A1IQM 17 
A1IQM C18  C18 C  0 1 N N N N N N -31.972 20.931 -6.339  4.257  0.907  -2.283 C18  A1IQM 18 
A1IQM C21  C19 C  0 1 N N N N N N -28.772 17.478 -6.954  -0.132 -0.811 0.917  C21  A1IQM 19 
A1IQM C22  C20 C  0 1 N N R N N N -25.914 16.356 -5.954  -2.678 -0.965 0.071  C22  A1IQM 20 
A1IQM C23  C21 C  0 1 N N N N N N -24.755 15.829 -5.112  -3.050 -1.813 1.289  C23  A1IQM 21 
A1IQM C24  C22 C  0 1 N N N N N N -25.467 17.599 -6.759  -3.938 -0.662 -0.743 C24  A1IQM 22 
A1IQM C25  C23 C  0 1 N N N N N N -24.851 17.286 -8.137  -4.882 0.211  0.086  C25  A1IQM 23 
A1IQM C26  C24 C  0 1 N N N N N N -24.475 18.505 -9.010  -6.142 0.514  -0.728 C26  A1IQM 24 
A1IQM C28  C25 C  0 1 N N N N N N -23.649 19.651 -11.736 -6.437 3.174  0.719  C28  A1IQM 25 
A1IQM C29  C26 C  0 1 N N N N N N -25.430 17.198 -11.601 -8.826 1.947  -0.711 C29  A1IQM 26 
A1IQM C30  C27 C  0 1 N N N N N N -22.494 17.006 -10.809 -7.763 0.676  1.841  C30  A1IQM 27 
A1IQM O19  O1  O  0 1 N N N N N N -33.300 23.170 -5.744  4.201  3.013  0.340  O19  A1IQM 28 
A1IQM O20  O2  O  0 1 N N N N N N -35.792 20.599 -3.642  7.848  1.626  1.797  O20  A1IQM 29 
A1IQM SI27 SI1 SI 0 0 N N N N N N -24.008 18.085 -10.790 -7.292 1.578  0.280  SI27 A1IQM 30 
A1IQM H1   H1  H  0 1 N N N N N N -29.024 19.137 -4.497  0.718  -0.790 -2.961 H1   A1IQM 31 
A1IQM H2   H2  H  0 1 N N N N N N -28.816 18.281 -2.932  0.582  0.164  -1.448 H2   A1IQM 32 
A1IQM H3   H3  H  0 1 N N N N N N -26.591 17.864 -3.451  -1.718 0.113  -1.960 H3   A1IQM 33 
A1IQM H4   H4  H  0 1 N N N N N N -26.795 18.730 -5.011  -1.562 -1.368 -2.946 H4   A1IQM 34 
A1IQM H5   H5  H  0 1 N N N N N N -27.183 15.804 -4.339  -2.115 -2.676 -1.129 H5   A1IQM 35 
A1IQM H6   H6  H  0 1 N N N N N N -30.821 15.665 -7.346  1.058  -2.385 2.199  H6   A1IQM 36 
A1IQM H7   H7  H  0 1 N N N N N N -30.959 14.054 -6.564  1.206  -4.148 2.062  H7   A1IQM 37 
A1IQM H8   H8  H  0 1 N N N N N N -28.935 14.433 -5.286  -0.254 -4.119 0.049  H8   A1IQM 38 
A1IQM H9   H9  H  0 1 N N N N N N -28.600 14.749 -7.022  -1.080 -3.373 1.444  H9   A1IQM 39 
A1IQM H10  H10 H  0 1 N N N N N N -29.369 16.212 -3.813  0.627  -2.884 -1.757 H10  A1IQM 40 
A1IQM H11  H11 H  0 1 N N N N N N -32.509 15.819 -5.617  3.158  -2.819 1.142  H11  A1IQM 41 
A1IQM H12  H12 H  0 1 N N N N N N -31.419 15.061 -4.407  2.427  -3.975 0.008  H12  A1IQM 42 
A1IQM H13  H13 H  0 1 N N N N N N -31.080 19.144 -4.804  2.667  -0.155 -1.346 H13  A1IQM 43 
A1IQM H14  H14 H  0 1 N N N N N N -33.563 17.396 -5.317  4.380  -1.708 0.805  H14  A1IQM 44 
A1IQM H15  H15 H  0 1 N N N N N N -35.439 19.357 -6.720  6.352  -0.582 1.459  H15  A1IQM 45 
A1IQM H16  H16 H  0 1 N N N N N N -35.614 18.495 -5.154  7.181  -0.150 -0.059 H16  A1IQM 46 
A1IQM H17  H17 H  0 1 N N N N N N -37.012 20.559 -5.332  5.790  1.789  1.849  H17  A1IQM 47 
A1IQM H18  H18 H  0 1 N N N N N N -35.890 22.741 -5.225  6.805  3.524  0.337  H18  A1IQM 48 
A1IQM H19  H19 H  0 1 N N N N N N -35.415 21.859 -6.715  7.265  2.222  -0.785 H19  A1IQM 49 
A1IQM H20  H20 H  0 1 N N N N N N -33.831 22.007 -4.116  5.129  3.230  -1.497 H20  A1IQM 50 
A1IQM H21  H21 H  0 1 N N N N N N -31.594 21.925 -6.529  4.013  -0.106 -2.568 H21  A1IQM 51 
A1IQM H22  H22 H  0 1 N N N N N N -31.419 20.068 -6.680  4.075  1.720  -2.969 H22  A1IQM 52 
A1IQM H23  H23 H  0 1 N N N N N N -28.383 18.469 -6.677  -0.882 -0.810 1.707  H23  A1IQM 53 
A1IQM H24  H24 H  0 1 N N N N N N -28.220 17.098 -7.826  0.860  -0.914 1.358  H24  A1IQM 54 
A1IQM H25  H25 H  0 1 N N N N N N -29.840 17.561 -7.204  -0.187 0.125  0.361  H25  A1IQM 55 
A1IQM H26  H26 H  0 1 N N N N N N -26.153 15.575 -6.690  -2.227 -0.030 0.404  H26  A1IQM 56 
A1IQM H27  H27 H  0 1 N N N N N N -25.085 14.946 -4.545  -2.152 -2.029 1.869  H27  A1IQM 57 
A1IQM H28  H28 H  0 1 N N N N N N -23.920 15.550 -5.772  -3.760 -1.266 1.910  H28  A1IQM 58 
A1IQM H29  H29 H  0 1 N N N N N N -24.424 16.611 -4.413  -3.501 -2.748 0.957  H29  A1IQM 59 
A1IQM H30  H30 H  0 1 N N N N N N -24.718 18.142 -6.164  -3.662 -0.134 -1.656 H30  A1IQM 60 
A1IQM H31  H31 H  0 1 N N N N N N -26.347 18.241 -6.915  -4.438 -1.596 -0.999 H31  A1IQM 61 
A1IQM H32  H32 H  0 1 N N N N N N -25.578 16.682 -8.700  -5.158 -0.316 0.999  H32  A1IQM 62 
A1IQM H33  H33 H  0 1 N N N N N N -23.936 16.698 -7.970  -4.382 1.145  0.342  H33  A1IQM 63 
A1IQM H34  H34 H  0 1 N N N N N N -23.618 19.011 -8.541  -5.866 1.042  -1.641 H34  A1IQM 64 
A1IQM H35  H35 H  0 1 N N N N N N -25.337 19.188 -9.034  -6.642 -0.419 -0.985 H35  A1IQM 65 
A1IQM H36  H36 H  0 1 N N N N N N -22.809 20.181 -11.263 -7.110 3.796  1.309  H36  A1IQM 66 
A1IQM H37  H37 H  0 1 N N N N N N -23.386 19.400 -12.774 -5.540 2.958  1.299  H37  A1IQM 67 
A1IQM H38  H38 H  0 1 N N N N N N -24.540 20.296 -11.729 -6.162 3.701  -0.194 H38  A1IQM 68 
A1IQM H39  H39 H  0 1 N N N N N N -25.648 16.272 -11.049 -8.550 2.474  -1.624 H39  A1IQM 69 
A1IQM H40  H40 H  0 1 N N N N N N -26.318 17.847 -11.595 -9.326 1.013  -0.968 H40  A1IQM 70 
A1IQM H41  H41 H  0 1 N N N N N N -25.164 16.951 -12.639 -9.499 2.569  -0.121 H41  A1IQM 71 
A1IQM H42  H42 H  0 1 N N N N N N -22.697 16.079 -10.253 -8.436 1.298  2.431  H42  A1IQM 72 
A1IQM H43  H43 H  0 1 N N N N N N -22.232 16.760 -11.849 -8.263 -0.258 1.584  H43  A1IQM 73 
A1IQM H44  H44 H  0 1 N N N N N N -21.657 17.541 -10.337 -6.866 0.460  2.421  H44  A1IQM 74 
A1IQM H45  H45 H  0 1 N N N N N N -33.791 23.924 -5.440  3.290  3.057  0.018  H45  A1IQM 75 
A1IQM H46  H46 H  0 1 N N N N N N -36.240 21.350 -3.271  7.941  1.030  2.552  H46  A1IQM 76 
# 
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 
A1IQM C28  SI27 SING N N 1  
A1IQM C29  SI27 SING N N 2  
A1IQM C30  SI27 SING N N 3  
A1IQM SI27 C26  SING N N 4  
A1IQM C26  C25  SING N N 5  
A1IQM C25  C24  SING N N 6  
A1IQM C21  C5   SING N N 7  
A1IQM C24  C22  SING N N 8  
A1IQM C1   C6   SING N N 9  
A1IQM C1   C2   SING N N 10 
A1IQM C18  C17  DOUB N N 11 
A1IQM C6   C5   SING N N 12 
A1IQM C22  C9   SING N N 13 
A1IQM C22  C23  SING N N 14 
A1IQM C5   C9   SING N N 15 
A1IQM C5   C4   SING N N 16 
A1IQM O19  C16  SING N N 17 
A1IQM C17  C12  SING N N 18 
A1IQM C17  C16  SING N N 19 
A1IQM C13  C12  SING N N 20 
A1IQM C13  C14  SING N N 21 
A1IQM C15  C16  SING N N 22 
A1IQM C15  C14  SING N N 23 
A1IQM C12  C11  DOUB N Z 24 
A1IQM C2   C3   SING N N 25 
A1IQM C11  C10  SING N N 26 
A1IQM C9   C8   SING N N 27 
A1IQM C14  O20  SING N N 28 
A1IQM C10  C3   DOUB N E 29 
A1IQM C3   C4   SING N N 30 
A1IQM C4   C7   SING N N 31 
A1IQM C8   C7   SING N N 32 
A1IQM C7   H1   SING N N 33 
A1IQM C7   H2   SING N N 34 
A1IQM C8   H3   SING N N 35 
A1IQM C8   H4   SING N N 36 
A1IQM C9   H5   SING N N 37 
A1IQM C1   H6   SING N N 38 
A1IQM C1   H7   SING N N 39 
A1IQM C6   H8   SING N N 40 
A1IQM C6   H9   SING N N 41 
A1IQM C4   H10  SING N N 42 
A1IQM C2   H11  SING N N 43 
A1IQM C2   H12  SING N N 44 
A1IQM C10  H13  SING N N 45 
A1IQM C11  H14  SING N N 46 
A1IQM C13  H15  SING N N 47 
A1IQM C13  H16  SING N N 48 
A1IQM C14  H17  SING N N 49 
A1IQM C15  H18  SING N N 50 
A1IQM C15  H19  SING N N 51 
A1IQM C16  H20  SING N N 52 
A1IQM C18  H21  SING N N 53 
A1IQM C18  H22  SING N N 54 
A1IQM C21  H23  SING N N 55 
A1IQM C21  H24  SING N N 56 
A1IQM C21  H25  SING N N 57 
A1IQM C22  H26  SING N N 58 
A1IQM C23  H27  SING N N 59 
A1IQM C23  H28  SING N N 60 
A1IQM C23  H29  SING N N 61 
A1IQM C24  H30  SING N N 62 
A1IQM C24  H31  SING N N 63 
A1IQM C25  H32  SING N N 64 
A1IQM C25  H33  SING N N 65 
A1IQM C26  H34  SING N N 66 
A1IQM C26  H35  SING N N 67 
A1IQM C28  H36  SING N N 68 
A1IQM C28  H37  SING N N 69 
A1IQM C28  H38  SING N N 70 
A1IQM C29  H39  SING N N 71 
A1IQM C29  H40  SING N N 72 
A1IQM C29  H41  SING N N 73 
A1IQM C30  H42  SING N N 74 
A1IQM C30  H43  SING N N 75 
A1IQM C30  H44  SING N N 76 
A1IQM O19  H45  SING N N 77 
A1IQM O20  H46  SING N N 78 
# 
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 
A1IQM InChI            InChI                1.06  "InChI=1S/C27H46O2Si/c1-19(9-8-16-30(4,5)6)24-13-14-25-21(10-7-15-27(24,25)3)11-12-22-17-23(28)18-26(29)20(22)2/h11-12,19,23-26,28-29H,2,7-10,13-18H2,1,3-6H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1" 
A1IQM InChIKey         InChI                1.06  OTBSZBXRIBUUEI-AVJTYSNKSA-N                                                                                                                                                                                  
A1IQM SMILES_CANONICAL CACTVS               3.385 "C[C@H](CCC[Si](C)(C)C)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C"                                                                                                                          
A1IQM SMILES           CACTVS               3.385 "C[CH](CCC[Si](C)(C)C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C"                                                                                                                                    
A1IQM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](CCC[Si](C)(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C"                                                                                                                      
A1IQM SMILES           "OpenEye OEToolkits" 2.0.7 "CC(CCC[Si](C)(C)C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C"                                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IQM 
_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~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(2~{R})-5-trimethylsilylpentan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-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 
A1IQM "Create component" 2024-10-01 PDBE 
A1IQM "Initial release"  2024-12-11 RCSB 
# 
