data_A1IQN
# 
_chem_comp.id                                    A1IQN 
_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-trimethylsilylpent-4-yn-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 H42 O2 Si" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-02 
_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                        426.707 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IQN 
_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        9GYJ 
_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 
A1IQN C7   C1  C  0 1 N N N N N N -29.952 18.373 -3.721  0.352  -1.301 -1.982 C7   A1IQN 1  
A1IQN C8   C2  C  0 1 N N N N N N -28.455 18.173 -4.087  -1.181 -1.495 -2.150 C8   A1IQN 2  
A1IQN C9   C3  C  0 1 N N R N N N -28.413 16.934 -5.016  -1.699 -2.069 -0.805 C9   A1IQN 3  
A1IQN C1   C4  C  0 1 N N N N N N -31.827 15.541 -6.465  0.857  -2.889 2.009  C1   A1IQN 4  
A1IQN C5   C5  C  0 1 N N R N N N -29.818 16.899 -5.656  -0.484 -2.089 0.109  C5   A1IQN 5  
A1IQN C6   C6  C  0 1 N N N N N N -30.320 15.558 -6.213  -0.398 -3.166 1.165  C6   A1IQN 6  
A1IQN C4   C7  C  0 1 N N S N N N -30.671 17.184 -4.391  0.703  -2.299 -0.876 C4   A1IQN 7  
A1IQN C3   C8  C  0 1 N N N N N N -32.144 17.241 -4.707  1.942  -2.019 -0.077 C3   A1IQN 8  
A1IQN C2   C9  C  0 1 N N N N N N -32.633 15.906 -5.202  2.125  -2.886 1.160  C2   A1IQN 9  
A1IQN C10  C10 C  0 1 N N N N N N -32.871 18.362 -4.660  2.820  -1.079 -0.426 C10  A1IQN 10 
A1IQN C11  C11 C  0 1 N N N N N N -34.242 18.521 -5.034  4.012  -0.851 0.393  C11  A1IQN 11 
A1IQN C12  C12 C  0 1 N N N N N N -34.832 19.676 -5.468  4.901  0.101  0.039  C12  A1IQN 12 
A1IQN C13  C13 C  0 1 N N N N N N -36.306 19.737 -5.797  6.147  0.368  0.859  C13  A1IQN 13 
A1IQN C14  C14 C  0 1 N N R N N N -36.998 21.001 -5.317  6.280  1.882  1.056  C14  A1IQN 14 
A1IQN C15  C15 C  0 1 N N N N N N -36.244 22.215 -5.820  6.338  2.578  -0.305 C15  A1IQN 15 
A1IQN C16  C16 C  0 1 N N S N N N -34.808 22.183 -5.324  4.997  2.414  -1.028 C16  A1IQN 16 
A1IQN C17  C17 C  0 1 N N N N N N -34.111 20.924 -5.775  4.710  0.929  -1.170 C17  A1IQN 17 
A1IQN C18  C18 C  0 1 N N N N N N -33.002 20.995 -6.494  4.304  0.398  -2.323 C18  A1IQN 18 
A1IQN C21  C19 C  0 1 N N N N N N -30.020 18.022 -6.687  -0.337 -0.723 0.784  C21  A1IQN 19 
A1IQN C22  C20 C  0 1 N N R N N N -27.146 16.875 -5.897  -2.788 -1.164 -0.226 C22  A1IQN 20 
A1IQN C23  C21 C  0 1 N N N N N N -25.970 16.209 -5.187  -3.259 -1.729 1.117  C23  A1IQN 21 
A1IQN C24  C22 C  0 1 N N N N N N -26.724 18.242 -6.487  -3.970 -1.104 -1.196 C24  A1IQN 22 
A1IQN C25  C23 C  0 1 N N N N N N -26.137 18.139 -7.828  -4.966 -0.141 -0.696 C25  A1IQN 23 
A1IQN C26  C24 C  0 1 N N N N N N -25.689 18.002 -8.935  -5.760 0.626  -0.298 C26  A1IQN 24 
A1IQN C28  C25 C  0 1 N N N N N N -23.233 17.802 -10.630 -6.265 3.555  0.483  C28  A1IQN 25 
A1IQN C29  C26 C  0 1 N N N N N N -25.842 18.891 -11.795 -8.484 1.942  -0.834 C29  A1IQN 26 
A1IQN C30  C27 C  0 1 N N N N N N -25.575 15.933 -11.091 -7.646 1.325  2.025  C30  A1IQN 27 
A1IQN O19  O1  O  0 1 N N N N N N -34.121 23.334 -5.776  3.961  3.039  -0.269 O19  A1IQN 28 
A1IQN O20  O2  O  0 1 N N N N N N -37.025 21.022 -3.880  7.477  2.163  1.784  O20  A1IQN 29 
A1IQN SI27 SI1 SI 0 0 N N N N N N -25.075 17.656 -10.642 -7.045 1.868  0.347  SI27 A1IQN 30 
A1IQN H1   H1  H  0 1 N N N N N N -30.326 19.328 -4.118  0.876  -1.547 -2.905 H1   A1IQN 31 
A1IQN H2   H2  H  0 1 N N N N N N -30.093 18.349 -2.630  0.580  -0.282 -1.669 H2   A1IQN 32 
A1IQN H3   H3  H  0 1 N N N N N N -27.859 17.993 -3.180  -1.660 -0.537 -2.357 H3   A1IQN 33 
A1IQN H4   H4  H  0 1 N N N N N N -28.067 19.059 -4.611  -1.383 -2.196 -2.960 H4   A1IQN 34 
A1IQN H5   H5  H  0 1 N N N N N N -28.361 16.059 -4.351  -2.082 -3.079 -0.948 H5   A1IQN 35 
A1IQN H6   H6  H  0 1 N N N N N N -32.062 16.267 -7.257  0.753  -1.918 2.492  H6   A1IQN 36 
A1IQN H7   H7  H  0 1 N N N N N N -32.120 14.533 -6.793  0.946  -3.658 2.776  H7   A1IQN 37 
A1IQN H8   H8  H  0 1 N N N N N N -30.077 14.765 -5.490  -0.317 -4.144 0.690  H8   A1IQN 38 
A1IQN H9   H9  H  0 1 N N N N N N -29.804 15.358 -7.164  -1.285 -3.134 1.798  H9   A1IQN 39 
A1IQN H10  H10 H  0 1 N N N N N N -30.526 16.322 -3.724  0.710  -3.316 -1.266 H10  A1IQN 40 
A1IQN H11  H11 H  0 1 N N N N N N -33.703 15.968 -5.447  2.952  -2.496 1.753  H11  A1IQN 41 
A1IQN H12  H12 H  0 1 N N N N N N -32.479 15.141 -4.427  2.353  -3.907 0.854  H12  A1IQN 42 
A1IQN H13  H13 H  0 1 N N N N N N -32.367 19.246 -4.299  2.652  -0.486 -1.313 H13  A1IQN 43 
A1IQN H14  H14 H  0 1 N N N N N N -34.871 17.646 -4.967  4.181  -1.444 1.279  H14  A1IQN 44 
A1IQN H15  H15 H  0 1 N N N N N N -36.419 19.675 -6.889  6.060  -0.122 1.829  H15  A1IQN 45 
A1IQN H16  H16 H  0 1 N N N N N N -36.800 18.873 -5.328  7.022  -0.012 0.333  H16  A1IQN 46 
A1IQN H17  H17 H  0 1 N N N N N N -38.023 21.023 -5.716  5.421  2.252  1.615  H17  A1IQN 47 
A1IQN H18  H18 H  0 1 N N N N N N -36.736 23.127 -5.451  6.543  3.638  -0.158 H18  A1IQN 48 
A1IQN H19  H19 H  0 1 N N N N N N -36.249 22.216 -6.920  7.131  2.136  -0.908 H19  A1IQN 49 
A1IQN H20  H20 H  0 1 N N N N N N -34.831 22.183 -4.224  5.055  2.871  -2.016 H20  A1IQN 50 
A1IQN H21  H21 H  0 1 N N N N N N -32.592 21.958 -6.760  4.106  -0.662 -2.390 H21  A1IQN 51 
A1IQN H22  H22 H  0 1 N N N N N N -32.507 20.090 -6.814  4.173  1.027  -3.191 H22  A1IQN 52 
A1IQN H23  H23 H  0 1 N N N N N N -29.655 18.973 -6.271  -1.160 -0.573 1.483  H23  A1IQN 53 
A1IQN H24  H24 H  0 1 N N N N N N -29.459 17.784 -7.603  0.610  -0.684 1.322  H24  A1IQN 54 
A1IQN H25  H25 H  0 1 N N N N N N -31.090 18.113 -6.925  -0.356 0.060  0.026  H25  A1IQN 55 
A1IQN H26  H26 H  0 1 N N N N N N -27.396 16.234 -6.755  -2.388 -0.162 -0.078 H26  A1IQN 56 
A1IQN H27  H27 H  0 1 N N N N N N -26.290 15.240 -4.775  -2.417 -1.772 1.807  H27  A1IQN 57 
A1IQN H28  H28 H  0 1 N N N N N N -25.151 16.050 -5.904  -4.035 -1.084 1.530  H28  A1IQN 58 
A1IQN H29  H29 H  0 1 N N N N N N -25.621 16.857 -4.370  -3.659 -2.731 0.969  H29  A1IQN 59 
A1IQN H30  H30 H  0 1 N N N N N N -25.982 18.698 -5.815  -3.619 -0.786 -2.177 H30  A1IQN 60 
A1IQN H31  H31 H  0 1 N N N N N N -27.613 18.887 -6.544  -4.426 -2.090 -1.275 H31  A1IQN 61 
A1IQN H32  H32 H  0 1 N N N N N N -22.810 17.058 -9.939  -7.002 4.267  0.853  H32  A1IQN 62 
A1IQN H33  H33 H  0 1 N N N N N N -22.845 17.623 -11.643 -5.423 3.511  1.174  H33  A1IQN 63 
A1IQN H34  H34 H  0 1 N N N N N N -22.948 18.812 -10.301 -5.914 3.872  -0.499 H34  A1IQN 64 
A1IQN H35  H35 H  0 1 N N N N N N -25.530 19.906 -11.507 -9.221 2.655  -0.463 H35  A1IQN 65 
A1IQN H36  H36 H  0 1 N N N N N N -25.514 18.685 -12.824 -8.132 2.260  -1.815 H36  A1IQN 66 
A1IQN H37  H37 H  0 1 N N N N N N -26.938 18.815 -11.738 -8.940 0.956  -0.913 H37  A1IQN 67 
A1IQN H38  H38 H  0 1 N N N N N N -25.108 15.222 -10.394 -8.102 0.339  1.946  H38  A1IQN 68 
A1IQN H39  H39 H  0 1 N N N N N N -26.669 15.841 -11.030 -6.804 1.282  2.716  H39  A1IQN 69 
A1IQN H40  H40 H  0 1 N N N N N N -25.245 15.711 -12.117 -8.383 2.038  2.395  H40  A1IQN 70 
A1IQN H41  H41 H  0 1 N N N N N N -33.224 23.311 -5.464  3.084  2.973  -0.671 H41  A1IQN 71 
A1IQN H42  H42 H  0 1 N N N N N N -37.497 20.262 -3.561  7.509  1.757  2.661  H42  A1IQN 72 
# 
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 
A1IQN C29  SI27 SING N N 1  
A1IQN C30  SI27 SING N N 2  
A1IQN SI27 C28  SING N N 3  
A1IQN SI27 C26  SING N N 4  
A1IQN C26  C25  TRIP N N 5  
A1IQN C25  C24  SING N N 6  
A1IQN C21  C5   SING N N 7  
A1IQN C18  C17  DOUB N N 8  
A1IQN C24  C22  SING N N 9  
A1IQN C1   C6   SING N N 10 
A1IQN C1   C2   SING N N 11 
A1IQN C6   C5   SING N N 12 
A1IQN C22  C23  SING N N 13 
A1IQN C22  C9   SING N N 14 
A1IQN C15  C16  SING N N 15 
A1IQN C15  C14  SING N N 16 
A1IQN C13  C12  SING N N 17 
A1IQN C13  C14  SING N N 18 
A1IQN O19  C16  SING N N 19 
A1IQN C17  C12  SING N N 20 
A1IQN C17  C16  SING N N 21 
A1IQN C5   C9   SING N N 22 
A1IQN C5   C4   SING N N 23 
A1IQN C12  C11  DOUB N Z 24 
A1IQN C14  O20  SING N N 25 
A1IQN C2   C3   SING N N 26 
A1IQN C11  C10  SING N N 27 
A1IQN C9   C8   SING N N 28 
A1IQN C3   C10  DOUB N E 29 
A1IQN C3   C4   SING N N 30 
A1IQN C4   C7   SING N N 31 
A1IQN C8   C7   SING N N 32 
A1IQN C7   H1   SING N N 33 
A1IQN C7   H2   SING N N 34 
A1IQN C8   H3   SING N N 35 
A1IQN C8   H4   SING N N 36 
A1IQN C9   H5   SING N N 37 
A1IQN C1   H6   SING N N 38 
A1IQN C1   H7   SING N N 39 
A1IQN C6   H8   SING N N 40 
A1IQN C6   H9   SING N N 41 
A1IQN C4   H10  SING N N 42 
A1IQN C2   H11  SING N N 43 
A1IQN C2   H12  SING N N 44 
A1IQN C10  H13  SING N N 45 
A1IQN C11  H14  SING N N 46 
A1IQN C13  H15  SING N N 47 
A1IQN C13  H16  SING N N 48 
A1IQN C14  H17  SING N N 49 
A1IQN C15  H18  SING N N 50 
A1IQN C15  H19  SING N N 51 
A1IQN C16  H20  SING N N 52 
A1IQN C18  H21  SING N N 53 
A1IQN C18  H22  SING N N 54 
A1IQN C21  H23  SING N N 55 
A1IQN C21  H24  SING N N 56 
A1IQN C21  H25  SING N N 57 
A1IQN C22  H26  SING N N 58 
A1IQN C23  H27  SING N N 59 
A1IQN C23  H28  SING N N 60 
A1IQN C23  H29  SING N N 61 
A1IQN C24  H30  SING N N 62 
A1IQN C24  H31  SING N N 63 
A1IQN C28  H32  SING N N 64 
A1IQN C28  H33  SING N N 65 
A1IQN C28  H34  SING N N 66 
A1IQN C29  H35  SING N N 67 
A1IQN C29  H36  SING N N 68 
A1IQN C29  H37  SING N N 69 
A1IQN C30  H38  SING N N 70 
A1IQN C30  H39  SING N N 71 
A1IQN C30  H40  SING N N 72 
A1IQN O19  H41  SING N N 73 
A1IQN O20  H42  SING N N 74 
# 
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 
A1IQN InChI            InChI                1.06  "InChI=1S/C27H42O2Si/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,2,7,9-10,13-15,17-18H2,1,3-6H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1" 
A1IQN InChIKey         InChI                1.06  TXKCTYTZFLKCFP-AVJTYSNKSA-N                                                                                                                                                                                          
A1IQN SMILES_CANONICAL CACTVS               3.385 "C[C@H](CC#C[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"                                                                                                                                 
A1IQN SMILES           CACTVS               3.385 "C[CH](CC#C[Si](C)(C)C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C"                                                                                                                                           
A1IQN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](CC#C[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"                                                                                                                             
A1IQN SMILES           "OpenEye OEToolkits" 2.0.7 "CC(CC#C[Si](C)(C)C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C"                                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IQN 
_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-trimethylsilylpent-4-yn-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 
A1IQN "Create component" 2024-10-02 PDBE 
A1IQN "Initial release"  2024-12-11 RCSB 
# 
