data_A1IQQ
# 
_chem_comp.id                                    A1IQQ 
_chem_comp.name                                  "(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R})-5-dimethylsilylpent-4-yn-2-yl]-7~{a}-methyl-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 H40 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                        412.680 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IQQ 
_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        9GYA 
_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 
A1IQQ C7   C1  C  0 1 N N N N N N -29.647 18.382 -3.733  0.011  -1.178 -1.961 C7   A1IQQ 1  
A1IQQ C8   C2  C  0 1 N N N N N N -28.150 18.202 -4.110  -1.530 -1.336 -2.092 C8   A1IQQ 2  
A1IQQ C9   C3  C  0 1 N N R N N N -28.108 17.006 -5.091  -2.020 -1.956 -0.757 C9   A1IQQ 3  
A1IQQ C1   C4  C  0 1 N N N N N N -31.504 15.645 -6.604  0.598  -2.940 1.945  C1   A1IQQ 4  
A1IQQ C5   C5  C  0 1 N N R N N N -29.519 16.981 -5.722  -0.780 -2.036 0.119  C5   A1IQQ 5  
A1IQQ C6   C6  C  0 1 N N N N N N -30.004 15.647 -6.310  -0.686 -3.158 1.127  C6   A1IQQ 6  
A1IQQ C4   C7  C  0 1 N N S N N N -30.370 17.223 -4.449  0.374  -2.227 -0.908 C4   A1IQQ 7  
A1IQQ C3   C8  C  0 1 N N N N N N -31.845 17.294 -4.770  1.640  -2.005 -0.135 C3   A1IQQ 8  
A1IQQ C2   C9  C  0 1 N N N N N N -32.326 15.994 -5.352  1.841  -2.925 1.060  C2   A1IQQ 9  
A1IQQ C10  C10 C  0 1 N N N N N N -32.570 18.416 -4.665  2.526  -1.068 -0.471 C10  A1IQQ 10 
A1IQQ C11  C11 C  0 1 N N N N N N -33.931 18.579 -5.059  3.746  -0.896 0.321  C11  A1IQQ 11 
A1IQQ C12  C12 C  0 1 N N N N N N -34.519 19.698 -5.544  4.643  0.053  -0.019 C12  A1IQQ 12 
A1IQQ C13  C13 C  0 1 N N N N N N -35.995 19.746 -5.865  5.918  0.263  0.774  C13  A1IQQ 13 
A1IQQ C14  C14 C  0 1 N N R N N N -36.690 20.985 -5.324  6.086  1.764  1.028  C14  A1IQQ 14 
A1IQQ C15  C15 C  0 1 N N N N N N -35.941 22.227 -5.771  6.119  2.514  -0.304 C15  A1IQQ 15 
A1IQQ C16  C16 C  0 1 N N S N N N -34.486 22.156 -5.327  4.755  2.406  -0.994 C16  A1IQQ 16 
A1IQQ C17  C17 C  0 1 N N N N N N -33.819 20.923 -5.887  4.434  0.933  -1.188 C17  A1IQQ 17 
A1IQQ C18  C18 C  0 1 N N N N N N -32.765 21.007 -6.684  3.985  0.458  -2.349 C18  A1IQQ 18 
A1IQQ C21  C19 C  0 1 N N N N N N -29.763 18.126 -6.722  -0.587 -0.703 0.844  C21  A1IQQ 19 
A1IQQ C22  C20 C  0 1 N N R N N N -26.857 17.004 -5.997  -3.074 -1.056 -0.109 C22  A1IQQ 20 
A1IQQ C23  C21 C  0 1 N N N N N N -25.640 16.377 -5.326  -3.517 -1.666 1.222  C23  A1IQQ 21 
A1IQQ C24  C22 C  0 1 N N N N N N -26.493 18.398 -6.555  -4.282 -0.933 -1.041 C24  A1IQQ 22 
A1IQQ C25  C23 C  0 1 N N N N N N -25.838 18.337 -7.868  -5.243 0.027  -0.474 C25  A1IQQ 23 
A1IQQ C26  C24 C  0 1 N N N N N N -25.242 18.221 -8.903  -6.010 0.792  -0.021 C26  A1IQQ 24 
A1IQQ O19  O1  O  0 1 N N N N N N -33.812 23.351 -5.687  3.753  3.019  -0.180 O19  A1IQQ 25 
A1IQQ O20  O2  O  0 1 N N N N N N -36.759 20.931 -3.878  7.309  1.992  1.731  O20  A1IQQ 26 
A1IQQ C28  C25 C  0 1 N N N N N N -22.681 17.782 -10.234 -6.434 3.695  0.892  C28  A1IQQ 27 
A1IQQ C29  C26 C  0 1 N N N N N N -25.317 16.769 -11.389 -8.722 2.180  -0.423 C29  A1IQQ 28 
A1IQQ SI27 SI1 SI 0 0 N N N N N N -24.479 18.173 -10.509 -7.251 2.030  0.711  SI27 A1IQQ 29 
A1IQQ H1   H1  H  0 1 N N N N N N -30.023 19.353 -4.088  0.504  -1.396 -2.908 H1   A1IQQ 30 
A1IQQ H2   H2  H  0 1 N N N N N N -29.784 18.312 -2.644  0.269  -0.177 -1.614 H2   A1IQQ 31 
A1IQQ H3   H3  H  0 1 N N N N N N -27.552 17.984 -3.213  -1.995 -0.362 -2.246 H3   A1IQQ 32 
A1IQQ H4   H4  H  0 1 N N N N N N -27.765 19.111 -4.596  -1.769 -2.000 -2.924 H4   A1IQQ 33 
A1IQQ H5   H5  H  0 1 N N N N N N -28.036 16.102 -4.468  -2.428 -2.952 -0.929 H5   A1IQQ 34 
A1IQQ H6   H6  H  0 1 N N N N N N -31.715 16.387 -7.388  0.528  -1.987 2.470  H6   A1IQQ 35 
A1IQQ H7   H7  H  0 1 N N N N N N -31.797 14.645 -6.957  0.693  -3.741 2.677  H7   A1IQQ 36 
A1IQQ H8   H8  H  0 1 N N N N N N -29.785 14.844 -5.590  -0.637 -4.116 0.611  H8   A1IQQ 37 
A1IQQ H9   H9  H  0 1 N N N N N N -29.461 15.457 -7.248  -1.553 -3.135 1.787  H9   A1IQQ 38 
A1IQQ H10  H10 H  0 1 N N N N N N -30.230 16.335 -3.815  0.349  -3.228 -1.339 H10  A1IQQ 39 
A1IQQ H11  H11 H  0 1 N N N N N N -33.387 16.088 -5.627  2.693  -2.576 1.644  H11  A1IQQ 40 
A1IQQ H12  H12 H  0 1 N N N N N N -32.210 15.195 -4.605  2.040  -3.937 0.706  H12  A1IQQ 41 
A1IQQ H13  H13 H  0 1 N N N N N N -32.077 19.279 -4.242  2.345  -0.435 -1.328 H13  A1IQQ 42 
A1IQQ H14  H14 H  0 1 N N N N N N -34.565 17.710 -4.959  3.928  -1.528 1.178  H14  A1IQQ 43 
A1IQQ H15  H15 H  0 1 N N N N N N -36.115 19.728 -6.958  5.849  -0.265 1.726  H15  A1IQQ 44 
A1IQQ H16  H16 H  0 1 N N N N N N -36.476 18.858 -5.429  6.769  -0.112 0.207  H16  A1IQQ 45 
A1IQQ H17  H17 H  0 1 N N N N N N -37.708 21.023 -5.738  5.251  2.127  1.627  H17  A1IQQ 46 
A1IQQ H18  H18 H  0 1 N N N N N N -36.413 23.115 -5.326  6.350  3.563  -0.121 H18  A1IQQ 47 
A1IQQ H19  H19 H  0 1 N N N N N N -35.982 22.301 -6.868  6.885  2.083  -0.947 H19  A1IQQ 48 
A1IQQ H20  H20 H  0 1 N N N N N N -34.482 22.066 -4.231  4.794  2.902  -1.964 H20  A1IQQ 49 
A1IQQ H21  H21 H  0 1 N N N N N N -32.363 21.974 -6.948  3.764  -0.594 -2.453 H21  A1IQQ 50 
A1IQQ H22  H22 H  0 1 N N N N N N -32.307 20.108 -7.071  3.842  1.125  -3.186 H22  A1IQQ 51 
A1IQQ H23  H23 H  0 1 N N N N N N -29.411 19.074 -6.288  -1.386 -0.566 1.573  H23  A1IQQ 52 
A1IQQ H24  H24 H  0 1 N N N N N N -29.213 17.923 -7.653  0.375  -0.704 1.356  H24  A1IQQ 53 
A1IQQ H25  H25 H  0 1 N N N N N N -30.839 18.199 -6.940  -0.612 0.112  0.120  H25  A1IQQ 54 
A1IQQ H26  H26 H  0 1 N N N N N N -27.100 16.374 -6.865  -2.649 -0.068 0.067  H26  A1IQQ 55 
A1IQQ H27  H27 H  0 1 N N N N N N -25.908 15.386 -4.932  -2.657 -1.753 1.885  H27  A1IQQ 56 
A1IQQ H28  H28 H  0 1 N N N N N N -24.829 16.272 -6.062  -4.268 -1.025 1.683  H28  A1IQQ 57 
A1IQQ H29  H29 H  0 1 N N N N N N -25.304 17.021 -4.500  -3.942 -2.654 1.045  H29  A1IQQ 58 
A1IQQ H30  H30 H  0 1 N N N N N N -25.812 18.893 -5.846  -3.952 -0.581 -2.019 H30  A1IQQ 59 
A1IQQ H31  H31 H  0 1 N N N N N N -27.416 18.989 -6.651  -4.760 -1.906 -1.147 H31  A1IQQ 60 
A1IQQ H32  H32 H  0 1 N N N N N N -34.267 24.097 -5.313  2.864  2.986  -0.558 H32  A1IQQ 61 
A1IQQ H33  H33 H  0 1 N N N N N N -37.195 21.710 -3.552  7.358  1.550  2.590  H33  A1IQQ 62 
A1IQQ H34  H34 H  0 1 N N N N N N -22.198 18.622 -9.712  -7.146 4.405  1.313  H34  A1IQQ 63 
A1IQQ H35  H35 H  0 1 N N N N N N -22.593 16.872 -9.623  -5.574 3.607  1.556  H35  A1IQQ 64 
A1IQQ H36  H36 H  0 1 N N N N N N -22.188 17.621 -11.204 -6.105 4.046  -0.085 H36  A1IQQ 65 
A1IQQ H37  H37 H  0 1 N N N N N N -26.378 17.014 -11.544 -9.200 1.206  -0.529 H37  A1IQQ 66 
A1IQQ H38  H38 H  0 1 N N N N N N -24.832 16.605 -12.363 -9.434 2.891  -0.002 H38  A1IQQ 67 
A1IQQ H39  H39 H  0 1 N N N N N N -25.237 15.856 -10.781 -8.392 2.531  -1.401 H39  A1IQQ 68 
A1IQQ H40  H40 H  0 1 N N N N N N -24.644 19.445 -11.247 -7.700 1.552  2.044  H40  A1IQQ 69 
# 
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 
A1IQQ C29  SI27 SING N N 1  
A1IQQ SI27 C28  SING N N 2  
A1IQQ SI27 C26  SING N N 3  
A1IQQ C26  C25  TRIP N N 4  
A1IQQ C25  C24  SING N N 5  
A1IQQ C21  C5   SING N N 6  
A1IQQ C18  C17  DOUB N N 7  
A1IQQ C1   C6   SING N N 8  
A1IQQ C1   C2   SING N N 9  
A1IQQ C24  C22  SING N N 10 
A1IQQ C6   C5   SING N N 11 
A1IQQ C22  C23  SING N N 12 
A1IQQ C22  C9   SING N N 13 
A1IQQ C17  C12  SING N N 14 
A1IQQ C17  C16  SING N N 15 
A1IQQ C13  C12  SING N N 16 
A1IQQ C13  C14  SING N N 17 
A1IQQ C15  C16  SING N N 18 
A1IQQ C15  C14  SING N N 19 
A1IQQ C5   C9   SING N N 20 
A1IQQ C5   C4   SING N N 21 
A1IQQ O19  C16  SING N N 22 
A1IQQ C12  C11  DOUB N Z 23 
A1IQQ C2   C3   SING N N 24 
A1IQQ C14  O20  SING N N 25 
A1IQQ C9   C8   SING N N 26 
A1IQQ C11  C10  SING N N 27 
A1IQQ C3   C10  DOUB N E 28 
A1IQQ C3   C4   SING N N 29 
A1IQQ C4   C7   SING N N 30 
A1IQQ C8   C7   SING N N 31 
A1IQQ C7   H1   SING N N 32 
A1IQQ C7   H2   SING N N 33 
A1IQQ C8   H3   SING N N 34 
A1IQQ C8   H4   SING N N 35 
A1IQQ C9   H5   SING N N 36 
A1IQQ C1   H6   SING N N 37 
A1IQQ C1   H7   SING N N 38 
A1IQQ C6   H8   SING N N 39 
A1IQQ C6   H9   SING N N 40 
A1IQQ C4   H10  SING N N 41 
A1IQQ C2   H11  SING N N 42 
A1IQQ C2   H12  SING N N 43 
A1IQQ C10  H13  SING N N 44 
A1IQQ C11  H14  SING N N 45 
A1IQQ C13  H15  SING N N 46 
A1IQQ C13  H16  SING N N 47 
A1IQQ C14  H17  SING N N 48 
A1IQQ C15  H18  SING N N 49 
A1IQQ C15  H19  SING N N 50 
A1IQQ C16  H20  SING N N 51 
A1IQQ C18  H21  SING N N 52 
A1IQQ C18  H22  SING N N 53 
A1IQQ C21  H23  SING N N 54 
A1IQQ C21  H24  SING N N 55 
A1IQQ C21  H25  SING N N 56 
A1IQQ C22  H26  SING N N 57 
A1IQQ C23  H27  SING N N 58 
A1IQQ C23  H28  SING N N 59 
A1IQQ C23  H29  SING N N 60 
A1IQQ C24  H30  SING N N 61 
A1IQQ C24  H31  SING N N 62 
A1IQQ O19  H32  SING N N 63 
A1IQQ O20  H33  SING N N 64 
A1IQQ C28  H34  SING N N 65 
A1IQQ C28  H35  SING N N 66 
A1IQQ C28  H36  SING N N 67 
A1IQQ C29  H37  SING N N 68 
A1IQQ C29  H38  SING N N 69 
A1IQQ C29  H39  SING N N 70 
A1IQQ SI27 H40  SING N N 71 
# 
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 
A1IQQ InChI            InChI                1.06  "InChI=1S/C26H40O2Si/c1-18(8-7-15-29(4)5)23-12-13-24-20(9-6-14-26(23,24)3)10-11-21-16-22(27)17-25(28)19(21)2/h10-11,18,22-25,27-29H,2,6,8-9,12-14,16-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,26-/m1/s1" 
A1IQQ InChIKey         InChI                1.06  JVSRRQWNCLSDIH-KPJOBTTESA-N                                                                                                                                                                                      
A1IQQ SMILES_CANONICAL CACTVS               3.385 "C[C@H](CC#C[SiH](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"                                                                                                                               
A1IQQ SMILES           CACTVS               3.385 "C[CH](CC#C[SiH](C)C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C"                                                                                                                                         
A1IQQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](CC#C[SiH](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"                                                                                                                           
A1IQQ SMILES           "OpenEye OEToolkits" 2.0.7 "CC(CC#C[SiH](C)C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C"                                                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1IQQ 
_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})-1-[(2~{R})-5-dimethylsilylpent-4-yn-2-yl]-7~{a}-methyl-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 
A1IQQ "Create component" 2024-10-02 PDBE 
A1IQQ "Initial release"  2024-12-11 RCSB 
# 
