data_A1IQO
# 
_chem_comp.id                                    A1IQO 
_chem_comp.name                                  "(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-(4-trimethylsilylbuta-1,3-diynyl)-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                               "C26 H36 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                        408.648 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IQO 
_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        9GYK 
_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 
A1IQO C7   C1  C  0 1 N N N N N N -29.552 18.380 -4.089  0.553  -1.832 -1.945 C7   A1IQO 1  
A1IQO C8   C2  C  0 1 N N N N N N -28.075 18.087 -4.425  -0.971 -1.757 -2.224 C8   A1IQO 2  
A1IQO C9   C3  C  0 1 N N S N N N -28.113 16.799 -5.275  -1.678 -2.220 -0.918 C9   A1IQO 3  
A1IQO C1   C4  C  0 1 N N N N N N -31.564 15.503 -6.709  0.401  -2.202 2.373  C1   A1IQO 4  
A1IQO C5   C5  C  0 1 N N S N N N -29.514 16.772 -5.915  -0.624 -1.934 0.153  C5   A1IQO 5  
A1IQO C6   C6  C  0 1 N N N N N N -30.076 15.429 -6.386  -0.737 -2.686 1.461  C6   A1IQO 6  
A1IQO C4   C7  C  0 1 N N S N N N -30.336 17.188 -4.670  0.675  -2.426 -0.549 C4   A1IQO 7  
A1IQO C3   C8  C  0 1 N N N N N N -31.806 17.311 -4.966  1.808  -1.959 0.312  C3   A1IQO 8  
A1IQO C2   C9  C  0 1 N N N N N N -32.364 16.029 -5.522  1.774  -2.450 1.752  C2   A1IQO 9  
A1IQO C10  C10 C  0 1 N N N N N N -32.502 18.443 -4.789  2.778  -1.169 -0.151 C10  A1IQO 10 
A1IQO C11  C11 C  0 1 N N N N N N -33.853 18.626 -5.102  3.862  -0.744 0.738  C11  A1IQO 11 
A1IQO C12  C12 C  0 1 N N N N N N -34.449 19.766 -5.488  4.843  0.055  0.270  C12  A1IQO 12 
A1IQO C13  C13 C  0 1 N N N N N N -35.926 19.788 -5.791  5.982  0.518  1.156  C13  A1IQO 13 
A1IQO C14  C14 C  0 1 N N R N N N -36.616 21.031 -5.266  6.175  2.023  0.949  C14  A1IQO 14 
A1IQO C15  C15 C  0 1 N N N N N N -35.891 22.262 -5.770  6.453  2.311  -0.527 C15  A1IQO 15 
A1IQO C16  C16 C  0 1 N N S N N N -34.455 22.271 -5.266  5.214  1.977  -1.364 C16  A1IQO 16 
A1IQO C17  C17 C  0 1 N N N N N N -33.730 21.031 -5.729  4.863  0.517  -1.134 C17  A1IQO 17 
A1IQO C18  C18 C  0 1 N N N N N N -32.578 21.121 -6.366  4.584  -0.307 -2.145 C18  A1IQO 18 
A1IQO C21  C19 C  0 1 N N N N N N -29.656 17.833 -7.020  -0.538 -0.428 0.410  C21  A1IQO 19 
A1IQO C22  C20 C  0 1 N N N N N N -27.152 16.850 -6.302  -2.899 -1.434 -0.678 C22  A1IQO 20 
A1IQO C23  C21 C  0 1 N N N N N N -26.395 16.942 -7.222  -3.872 -0.807 -0.487 C23  A1IQO 21 
A1IQO C24  C22 C  0 1 N N N N N N -25.737 17.223 -8.389  -5.015 -0.071 -0.262 C24  A1IQO 22 
A1IQO C25  C23 C  0 1 N N N N N N -25.136 17.473 -9.390  -5.989 0.556  -0.071 C25  A1IQO 23 
A1IQO C27  C24 C  0 1 N N N N N N -24.967 19.028 -11.937 -8.381 0.988  1.808  C27  A1IQO 24 
A1IQO C28  C25 C  0 1 N N N N N N -23.626 16.295 -11.667 -7.121 3.373  0.402  C28  A1IQO 25 
A1IQO C29  C26 C  0 1 N N N N N N -22.522 18.688 -10.134 -8.738 1.348  -1.191 C29  A1IQO 26 
A1IQO O19  O1  O  0 1 N N N N N N -33.788 23.455 -5.694  4.123  2.809  -0.962 O19  A1IQO 27 
A1IQO O20  O2  O  0 1 N N N N N N -36.597 21.009 -3.832  7.278  2.474  1.737  O20  A1IQO 28 
A1IQO SI26 SI1 SI 0 0 N N N N N N -24.044 17.881 -10.810 -7.565 1.571  0.238  SI26 A1IQO 29 
A1IQO H1   H1  H  0 1 N N N N N N -29.876 19.321 -4.557  1.040  -2.478 -2.675 H1   A1IQO 30 
A1IQO H2   H2  H  0 1 N N N N N N -29.696 18.444 -3.000  0.992  -0.834 -1.971 H2   A1IQO 31 
A1IQO H3   H3  H  0 1 N N N N N N -27.493 17.928 -3.506  -1.258 -0.733 -2.462 H3   A1IQO 32 
A1IQO H4   H4  H  0 1 N N N N N N -27.636 18.917 -4.998  -1.234 -2.420 -3.048 H4   A1IQO 33 
A1IQO H5   H5  H  0 1 N N N N N N -27.978 15.919 -4.629  -1.907 -3.285 -0.959 H5   A1IQO 34 
A1IQO H6   H6  H  0 1 N N N N N N -31.711 16.176 -7.567  0.282  -1.133 2.553  H6   A1IQO 35 
A1IQO H7   H7  H  0 1 N N N N N N -31.925 14.496 -6.966  0.342  -2.729 3.326  H7   A1IQO 36 
A1IQO H8   H8  H  0 1 N N N N N N -29.924 14.684 -5.591  -0.638 -3.757 1.282  H8   A1IQO 37 
A1IQO H9   H9  H  0 1 N N N N N N -29.533 15.117 -7.290  -1.700 -2.476 1.927  H9   A1IQO 38 
A1IQO H10  H10 H  0 1 N N N N N N -30.229 16.367 -3.945  0.674  -3.514 -0.609 H10  A1IQO 39 
A1IQO H11  H11 H  0 1 N N N N N N -33.399 16.208 -5.847  2.531  -1.920 2.331  H11  A1IQO 40 
A1IQO H12  H12 H  0 1 N N N N N N -32.356 15.268 -4.728  1.989  -3.518 1.773  H12  A1IQO 41 
A1IQO H13  H13 H  0 1 N N N N N N -31.974 19.286 -4.369  2.764  -0.844 -1.180 H13  A1IQO 42 
A1IQO H14  H14 H  0 1 N N N N N N -34.487 17.755 -5.025  3.875  -1.069 1.767  H14  A1IQO 43 
A1IQO H15  H15 H  0 1 N N N N N N -36.061 19.745 -6.882  5.738  0.319  2.200  H15  A1IQO 44 
A1IQO H16  H16 H  0 1 N N N N N N -36.393 18.906 -5.329  6.896  -0.010 0.885  H16  A1IQO 45 
A1IQO H17  H17 H  0 1 N N N N N N -37.653 21.049 -5.632  5.271  2.550  1.255  H17  A1IQO 46 
A1IQO H18  H18 H  0 1 N N N N N N -36.409 23.162 -5.407  6.698  3.366  -0.648 H18  A1IQO 47 
A1IQO H19  H19 H  0 1 N N N N N N -35.890 22.258 -6.870  7.293  1.704  -0.865 H19  A1IQO 48 
A1IQO H20  H20 H  0 1 N N N N N N -34.485 22.254 -4.167  5.429  2.139  -2.420 H20  A1IQO 49 
A1IQO H21  H21 H  0 1 N N N N N N -32.143 22.090 -6.562  4.336  -1.339 -1.947 H21  A1IQO 50 
A1IQO H22  H22 H  0 1 N N N N N N -32.070 20.226 -6.692  4.606  0.058  -3.161 H22  A1IQO 51 
A1IQO H23  H23 H  0 1 N N N N N N -29.247 18.790 -6.664  -1.463 -0.085 0.874  H23  A1IQO 52 
A1IQO H24  H24 H  0 1 N N N N N N -29.103 17.508 -7.914  0.300  -0.220 1.075  H24  A1IQO 53 
A1IQO H25  H25 H  0 1 N N N N N N -30.719 17.959 -7.272  -0.391 0.094  -0.535 H25  A1IQO 54 
A1IQO H26  H26 H  0 1 N N N N N N -25.201 19.960 -11.401 -9.285 1.570  1.986  H26  A1IQO 55 
A1IQO H27  H27 H  0 1 N N N N N N -24.346 19.257 -12.816 -8.640 -0.067 1.713  H27  A1IQO 56 
A1IQO H28  H28 H  0 1 N N N N N N -25.902 18.548 -12.263 -7.694 1.118  2.645  H28  A1IQO 57 
A1IQO H29  H29 H  0 1 N N N N N N -23.080 15.637 -10.975 -6.434 3.504  1.238  H29  A1IQO 58 
A1IQO H30  H30 H  0 1 N N N N N N -24.552 15.799 -11.991 -6.643 3.714  -0.517 H30  A1IQO 59 
A1IQO H31  H31 H  0 1 N N N N N N -22.997 16.507 -12.544 -8.025 3.955  0.579  H31  A1IQO 60 
A1IQO H32  H32 H  0 1 N N N N N N -21.997 17.985 -9.471  -9.642 1.930  -1.014 H32  A1IQO 61 
A1IQO H33  H33 H  0 1 N N N N N N -21.859 18.973 -10.964 -8.260 1.689  -2.110 H33  A1IQO 62 
A1IQO H34  H34 H  0 1 N N N N N N -22.805 19.586 -9.565  -8.998 0.294  -1.287 H34  A1IQO 63 
A1IQO H35  H35 H  0 1 N N N N N N -32.894 23.449 -5.373  3.305  2.649  -1.452 H35  A1IQO 64 
A1IQO H36  H36 H  0 1 N N N N N N -37.028 21.786 -3.497  7.169  2.328  2.686  H36  A1IQO 65 
# 
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 
A1IQO C27  SI26 SING N N 1  
A1IQO C28  SI26 SING N N 2  
A1IQO SI26 C29  SING N N 3  
A1IQO SI26 C25  SING N N 4  
A1IQO C25  C24  TRIP N N 5  
A1IQO C24  C23  SING N N 6  
A1IQO C23  C22  TRIP N N 7  
A1IQO C21  C5   SING N N 8  
A1IQO C1   C6   SING N N 9  
A1IQO C1   C2   SING N N 10 
A1IQO C6   C5   SING N N 11 
A1IQO C18  C17  DOUB N N 12 
A1IQO C22  C9   SING N N 13 
A1IQO C5   C9   SING N N 14 
A1IQO C5   C4   SING N N 15 
A1IQO C13  C12  SING N N 16 
A1IQO C13  C14  SING N N 17 
A1IQO C15  C16  SING N N 18 
A1IQO C15  C14  SING N N 19 
A1IQO C17  C12  SING N N 20 
A1IQO C17  C16  SING N N 21 
A1IQO O19  C16  SING N N 22 
A1IQO C2   C3   SING N N 23 
A1IQO C12  C11  DOUB N Z 24 
A1IQO C9   C8   SING N N 25 
A1IQO C14  O20  SING N N 26 
A1IQO C11  C10  SING N N 27 
A1IQO C3   C10  DOUB N E 28 
A1IQO C3   C4   SING N N 29 
A1IQO C4   C7   SING N N 30 
A1IQO C8   C7   SING N N 31 
A1IQO C7   H1   SING N N 32 
A1IQO C7   H2   SING N N 33 
A1IQO C8   H3   SING N N 34 
A1IQO C8   H4   SING N N 35 
A1IQO C9   H5   SING N N 36 
A1IQO C1   H6   SING N N 37 
A1IQO C1   H7   SING N N 38 
A1IQO C6   H8   SING N N 39 
A1IQO C6   H9   SING N N 40 
A1IQO C4   H10  SING N N 41 
A1IQO C2   H11  SING N N 42 
A1IQO C2   H12  SING N N 43 
A1IQO C10  H13  SING N N 44 
A1IQO C11  H14  SING N N 45 
A1IQO C13  H15  SING N N 46 
A1IQO C13  H16  SING N N 47 
A1IQO C14  H17  SING N N 48 
A1IQO C15  H18  SING N N 49 
A1IQO C15  H19  SING N N 50 
A1IQO C16  H20  SING N N 51 
A1IQO C18  H21  SING N N 52 
A1IQO C18  H22  SING N N 53 
A1IQO C21  H23  SING N N 54 
A1IQO C21  H24  SING N N 55 
A1IQO C21  H25  SING N N 56 
A1IQO C27  H26  SING N N 57 
A1IQO C27  H27  SING N N 58 
A1IQO C27  H28  SING N N 59 
A1IQO C28  H29  SING N N 60 
A1IQO C28  H30  SING N N 61 
A1IQO C28  H31  SING N N 62 
A1IQO C29  H32  SING N N 63 
A1IQO C29  H33  SING N N 64 
A1IQO C29  H34  SING N N 65 
A1IQO O19  H35  SING N N 66 
A1IQO O20  H36  SING N N 67 
# 
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 
A1IQO InChI            InChI                1.06  "InChI=1S/C26H36O2Si/c1-19-21(17-23(27)18-25(19)28)12-11-20-9-8-15-26(2)22(13-14-24(20)26)10-6-7-16-29(3,4)5/h11-12,22-25,27-28H,1,8-9,13-15,17-18H2,2-5H3/b20-11+,21-12-/t22-,23+,24-,25-,26+/m0/s1" 
A1IQO InChIKey         InChI                1.06  SVRDOTHFFYRNNJ-DEIDFBEBSA-N                                                                                                                                                                           
A1IQO SMILES_CANONICAL CACTVS               3.385 "C[C@]12CCCC(=C\C=C3\C[C@@H](O)C[C@H](O)C3=C)/[C@@H]1CC[C@@H]2C#CC#C[Si](C)(C)C"                                                                                                                      
A1IQO SMILES           CACTVS               3.385 "C[C]12CCCC(=CC=C3C[CH](O)C[CH](O)C3=C)[CH]1CC[CH]2C#CC#C[Si](C)(C)C"                                                                                                                                 
A1IQO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2C#CC#C[Si](C)(C)C"                                                                                                                    
A1IQO SMILES           "OpenEye OEToolkits" 2.0.7 "CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C#CC#C[Si](C)(C)C"                                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IQO 
_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~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-(4-trimethylsilylbuta-1,3-diynyl)-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 
A1IQO "Create component" 2024-10-02 PDBE 
A1IQO "Initial release"  2024-12-11 RCSB 
# 
