data_A1IGV
# 
_chem_comp.id                                    A1IGV 
_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~{S})-7-methyl-4-methylidene-7-oxidanyl-octan-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                               "C29 H46 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-02 
_chem_comp.pdbx_modified_date                    2025-05-02 
_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                        442.674 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IGV 
_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        9FW8 
_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 
A1IGV C4   C1  C 0 1 N N S N N N -29.298 17.433 -4.594  0.304  2.599  -0.744 C4   A1IGV 1  
A1IGV C5   C2  C 0 1 N N N N N N -30.759 17.397 -4.994  1.300  1.622  -1.295 C5   A1IGV 2  
A1IGV C6   C3  C 0 1 N N N N N N -31.137 16.049 -5.541  0.984  1.090  -2.686 C6   A1IGV 3  
A1IGV C7   C4  C 0 1 N N N N N N -30.233 15.708 -6.726  -0.454 0.580  -2.756 C7   A1IGV 4  
A1IGV C8   C5  C 0 1 N N N N N N -28.753 15.792 -6.359  -1.449 1.597  -2.174 C8   A1IGV 5  
A1IGV C10  C6  C 0 1 N N N N N N -28.515 18.268 -6.839  -0.886 0.506  -0.019 C10  A1IGV 6  
A1IGV C13  C7  C 0 1 N N N N N N -33.606 19.686 -5.585  4.419  -0.090 -0.518 C13  A1IGV 7  
A1IGV C15  C8  C 0 1 N N R N N N -35.859 20.859 -5.336  5.742  -2.116 -0.013 C15  A1IGV 8  
A1IGV C17  C9  C 0 1 N N N N N N -35.184 22.145 -5.772  6.293  -1.415 1.229  C17  A1IGV 9  
A1IGV C20  C10 C 0 1 N N N N N N -32.982 20.988 -5.754  4.712  0.442  0.829  C20  A1IGV 10 
A1IGV C21  C11 C 0 1 N N N N N N -31.810 21.162 -6.333  4.556  1.734  1.119  C21  A1IGV 11 
A1IGV C22  C12 C 0 1 N N S N N N -25.704 17.503 -5.906  -2.979 1.916  0.845  C22  A1IGV 12 
A1IGV C24  C13 C 0 1 N N N N N N -25.514 16.360 -6.910  -3.949 1.302  -0.166 C24  A1IGV 13 
A1IGV C26  C14 C 0 1 N N N N N N -26.063 15.751 -9.250  -6.088 0.858  0.924  C26  A1IGV 14 
A1IGV C28  C15 C 0 1 N N N N N N -24.002 17.483 -10.244 -4.864 -1.900 -0.374 C28  A1IGV 15 
A1IGV C1   C16 C 0 1 N N R N N N -26.979 17.273 -5.072  -1.937 2.758  0.105  C1   A1IGV 16 
A1IGV C11  C17 C 0 1 N N N N N N -31.555 18.472 -4.952  2.384  1.247  -0.616 C11  A1IGV 17 
A1IGV C12  C18 C 0 1 N N N N N N -32.929 18.538 -5.294  3.322  0.289  -1.205 C12  A1IGV 18 
A1IGV C14  C19 C 0 1 N N N N N N -35.089 19.666 -5.876  5.414  -1.079 -1.092 C14  A1IGV 19 
A1IGV C18  C20 C 0 1 N N S N N N -33.754 22.185 -5.260  5.199  -0.551 1.865  C18  A1IGV 20 
A1IGV C2   C21 C 0 1 N N N N N N -27.179 18.399 -4.020  -0.975 3.439  1.118  C2   A1IGV 21 
A1IGV C23  C22 C 0 1 N N N N N N -24.453 17.649 -5.038  -3.753 2.805  1.820  C23  A1IGV 22 
A1IGV C25  C23 C 0 1 N N N N N N -25.454 16.562 -8.400  -4.919 0.399  0.553  C25  A1IGV 23 
A1IGV C27  C24 C 0 1 N N N N N N -24.645 17.738 -8.882  -4.543 -1.031 0.843  C27  A1IGV 24 
A1IGV C29  C25 C 0 1 N N N N N N -22.984 18.533 -10.682 -4.482 -3.352 -0.079 C29  A1IGV 25 
A1IGV C3   C26 C 0 1 N N N N N N -28.690 18.670 -3.924  0.459  2.979  0.730  C3   A1IGV 26 
A1IGV C30  C27 C 0 1 N N N N N N -23.445 19.930 -10.303 -4.686 -4.199 -1.337 C30  A1IGV 27 
A1IGV C31  C28 C 0 1 N N N N N N -22.717 18.439 -12.179 -3.014 -3.417 0.348  C31  A1IGV 28 
A1IGV C9   C29 C 0 1 N N R N N N -28.349 17.161 -5.787  -1.056 1.847  -0.736 C9   A1IGV 29 
A1IGV O16  O1  O 0 1 N N N N N N -35.892 20.801 -3.902  6.719  -3.031 -0.514 O16  A1IGV 30 
A1IGV O19  O2  O 0 1 N N N N N N -33.092 23.373 -5.694  4.114  -1.380 2.285  O19  A1IGV 31 
A1IGV O32  O3  O 0 1 N N N N N N -21.741 18.273 -10.004 -5.307 -3.857 0.974  O32  A1IGV 32 
A1IGV H4   H1  H 0 1 N N N N N N -29.149 16.600 -3.892  0.253  3.490  -1.369 H4   A1IGV 33 
A1IGV H6B  H2  H 0 1 N N N N N N -31.016 15.288 -4.756  1.118  1.889  -3.415 H6B  A1IGV 34 
A1IGV H6A  H3  H 0 1 N N N N N N -32.185 16.069 -5.873  1.667  0.273  -2.921 H6A  A1IGV 35 
A1IGV H7B  H4  H 0 1 N N N N N N -30.458 14.685 -7.062  -0.711 0.386  -3.797 H7B  A1IGV 36 
A1IGV H7A  H5  H 0 1 N N N N N N -30.437 16.415 -7.543  -0.528 -0.352 -2.194 H7A  A1IGV 37 
A1IGV H8B  H6  H 0 1 N N N N N N -28.535 15.020 -5.606  -1.399 2.528  -2.738 H8B  A1IGV 38 
A1IGV H8A  H7  H 0 1 N N N N N N -28.157 15.601 -7.263  -2.460 1.191  -2.216 H8A  A1IGV 39 
A1IGV H10A H8  H 0 0 N N N N N N -28.220 19.235 -6.405  -0.117 -0.080 -0.521 H10A A1IGV 40 
A1IGV H10B H9  H 0 0 N N N N N N -27.878 18.047 -7.708  -0.591 0.683  1.016  H10B A1IGV 41 
A1IGV H10C H10 H 0 0 N N N N N N -29.567 18.315 -7.158  -1.829 -0.039 -0.039 H10C A1IGV 42 
A1IGV H15  H11 H 0 1 N N N N N N -36.882 20.837 -5.739  4.836  -2.662 0.251  H15  A1IGV 43 
A1IGV H17B H12 H 0 0 N N N N N N -35.178 22.198 -6.871  6.628  -2.162 1.948  H17B A1IGV 44 
A1IGV H17A H13 H 0 0 N N N N N N -35.740 23.003 -5.366  7.135  -0.783 0.945  H17A A1IGV 45 
A1IGV H21B H14 H 0 0 N N N N N N -31.263 20.311 -6.711  4.206  2.419  0.360  H21B A1IGV 46 
A1IGV H21A H15 H 0 0 N N N N N N -31.398 22.155 -6.429  4.778  2.096  2.112  H21A A1IGV 47 
A1IGV H22  H16 H 0 1 N N N N N N -25.835 18.436 -6.474  -2.478 1.121  1.397  H22  A1IGV 48 
A1IGV H24B H17 H 0 0 N N N N N N -24.567 15.873 -6.635  -4.498 2.096  -0.672 H24B A1IGV 49 
A1IGV H24A H18 H 0 0 N N N N N N -26.348 15.665 -6.735  -3.390 0.722  -0.901 H24A A1IGV 50 
A1IGV H26A H19 H 0 0 N N N N N N -25.986 15.926 -10.313 -6.783 0.211  1.440  H26A A1IGV 51 
A1IGV H26B H20 H 0 0 N N N N N N -26.637 14.914 -8.881  -6.357 1.883  0.716  H26B A1IGV 52 
A1IGV H28B H21 H 0 0 N N N N N N -23.492 16.509 -10.204 -5.930 -1.842 -0.592 H28B A1IGV 53 
A1IGV H28A H22 H 0 0 N N N N N N -24.802 17.448 -10.998 -4.297 -1.544 -1.235 H28A A1IGV 54 
A1IGV H1   H23 H 0 1 N N N N N N -26.833 16.337 -4.513  -2.428 3.509  -0.515 H1   A1IGV 55 
A1IGV H11  H24 H 0 1 N N N N N N -31.099 19.393 -4.620  2.570  1.650  0.368  H11  A1IGV 56 
A1IGV H12  H25 H 0 1 N N N N N N -33.481 17.610 -5.327  3.136  -0.114 -2.190 H12  A1IGV 57 
A1IGV H14A H26 H 0 0 N N N N N N -35.223 19.637 -6.967  4.979  -1.577 -1.959 H14A A1IGV 58 
A1IGV H14B H27 H 0 0 N N N N N N -35.513 18.754 -5.430  6.324  -0.556 -1.387 H14B A1IGV 59 
A1IGV H18  H28 H 0 1 N N N N N N -33.778 22.156 -4.161  5.606  -0.016 2.724  H18  A1IGV 60 
A1IGV H2B  H29 H 0 1 N N N N N N -26.792 18.075 -3.043  -1.056 4.523  1.040  H2B  A1IGV 61 
A1IGV H2A  H30 H 0 1 N N N N N N -26.652 19.310 -4.339  -1.211 3.118  2.133  H2A  A1IGV 62 
A1IGV H23A H31 H 0 0 N N N N N N -23.576 17.811 -5.682  -4.254 3.600  1.267  H23A A1IGV 63 
A1IGV H23C H32 H 0 0 N N N N N N -24.574 18.508 -4.362  -4.496 2.205  2.347  H23C A1IGV 64 
A1IGV H23B H33 H 0 0 N N N N N N -24.309 16.733 -4.446  -3.062 3.243  2.540  H23B A1IGV 65 
A1IGV H27A H34 H 0 0 N N N N N N -25.307 18.613 -8.962  -5.109 -1.388 1.704  H27A A1IGV 66 
A1IGV H27B H35 H 0 0 N N N N N N -23.851 17.945 -8.149  -3.476 -1.089 1.061  H27B A1IGV 67 
A1IGV H3B  H36 H 0 1 N N N N N N -29.012 18.752 -2.875  0.760  2.115  1.323  H3B  A1IGV 68 
A1IGV H3A  H37 H 0 1 N N N N N N -28.963 19.588 -4.464  1.171  3.796  0.846  H3A  A1IGV 69 
A1IGV H30C H38 H 0 0 N N N N N N -22.695 20.665 -10.629 -4.057 -3.814 -2.139 H30C A1IGV 70 
A1IGV H30B H39 H 0 0 N N N N N N -24.406 20.144 -10.793 -4.414 -5.233 -1.126 H30B A1IGV 71 
A1IGV H30A H40 H 0 0 N N N N N N -23.568 19.992 -9.212  -5.731 -4.153 -1.640 H30A A1IGV 72 
A1IGV H31C H41 H 0 0 N N N N N N -21.982 19.204 -12.470 -2.869 -2.814 1.244  H31C A1IGV 73 
A1IGV H31A H42 H 0 0 N N N N N N -22.322 17.441 -12.419 -2.742 -4.452 0.558  H31A A1IGV 74 
A1IGV H31B H43 H 0 0 N N N N N N -23.655 18.604 -12.730 -2.385 -3.032 -0.455 H31B A1IGV 75 
A1IGV H16  H44 H 0 1 N N N N N N -36.374 21.547 -3.565  6.437  -3.513 -1.304 H16  A1IGV 76 
A1IGV H19  H45 H 0 1 N N N N N N -32.201 23.378 -5.364  3.385  -0.895 2.697  H19  A1IGV 77 
A1IGV H32  H46 H 0 1 N N N N N N -21.096 18.919 -10.266 -5.120 -4.774 1.214  H32  A1IGV 78 
# 
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 
A1IGV C1  C2   SING N N 1  
A1IGV C2  C3   SING N N 2  
A1IGV C3  C4   SING N N 3  
A1IGV C4  C5   SING N N 4  
A1IGV C5  C6   SING N N 5  
A1IGV C6  C7   SING N N 6  
A1IGV C7  C8   SING N N 7  
A1IGV C8  C9   SING N N 8  
A1IGV C9  C10  SING N N 9  
A1IGV C5  C11  DOUB N E 10 
A1IGV C11 C12  SING N N 11 
A1IGV C12 C13  DOUB N Z 12 
A1IGV C13 C14  SING N N 13 
A1IGV C14 C15  SING N N 14 
A1IGV C15 O16  SING N N 15 
A1IGV C15 C17  SING N N 16 
A1IGV C17 C18  SING N N 17 
A1IGV C18 O19  SING N N 18 
A1IGV C18 C20  SING N N 19 
A1IGV C20 C21  DOUB N N 20 
A1IGV C1  C22  SING N N 21 
A1IGV C22 C23  SING N N 22 
A1IGV C22 C24  SING N N 23 
A1IGV C24 C25  SING N N 24 
A1IGV C25 C26  DOUB N N 25 
A1IGV C25 C27  SING N N 26 
A1IGV C27 C28  SING N N 27 
A1IGV C28 C29  SING N N 28 
A1IGV C29 C30  SING N N 29 
A1IGV C29 C31  SING N N 30 
A1IGV C29 O32  SING N N 31 
A1IGV C9  C1   SING N N 32 
A1IGV C20 C13  SING N N 33 
A1IGV C9  C4   SING N N 34 
A1IGV C4  H4   SING N N 35 
A1IGV C6  H6B  SING N N 36 
A1IGV C6  H6A  SING N N 37 
A1IGV C7  H7B  SING N N 38 
A1IGV C7  H7A  SING N N 39 
A1IGV C8  H8B  SING N N 40 
A1IGV C8  H8A  SING N N 41 
A1IGV C10 H10A SING N N 42 
A1IGV C10 H10B SING N N 43 
A1IGV C10 H10C SING N N 44 
A1IGV C15 H15  SING N N 45 
A1IGV C17 H17B SING N N 46 
A1IGV C17 H17A SING N N 47 
A1IGV C21 H21B SING N N 48 
A1IGV C21 H21A SING N N 49 
A1IGV C22 H22  SING N N 50 
A1IGV C24 H24B SING N N 51 
A1IGV C24 H24A SING N N 52 
A1IGV C26 H26A SING N N 53 
A1IGV C26 H26B SING N N 54 
A1IGV C28 H28B SING N N 55 
A1IGV C28 H28A SING N N 56 
A1IGV C1  H1   SING N N 57 
A1IGV C11 H11  SING N N 58 
A1IGV C12 H12  SING N N 59 
A1IGV C14 H14A SING N N 60 
A1IGV C14 H14B SING N N 61 
A1IGV C18 H18  SING N N 62 
A1IGV C2  H2B  SING N N 63 
A1IGV C2  H2A  SING N N 64 
A1IGV C23 H23A SING N N 65 
A1IGV C23 H23C SING N N 66 
A1IGV C23 H23B SING N N 67 
A1IGV C27 H27A SING N N 68 
A1IGV C27 H27B SING N N 69 
A1IGV C3  H3B  SING N N 70 
A1IGV C3  H3A  SING N N 71 
A1IGV C30 H30C SING N N 72 
A1IGV C30 H30B SING N N 73 
A1IGV C30 H30A SING N N 74 
A1IGV C31 H31C SING N N 75 
A1IGV C31 H31A SING N N 76 
A1IGV C31 H31B SING N N 77 
A1IGV O16 H16  SING N N 78 
A1IGV O19 H19  SING N N 79 
A1IGV O32 H32  SING N N 80 
# 
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 
A1IGV InChI            InChI                1.06  "InChI=1S/C29H46O3/c1-19(13-15-28(4,5)32)16-20(2)25-11-12-26-22(8-7-14-29(25,26)6)9-10-23-17-24(30)18-27(31)21(23)3/h9-10,20,24-27,30-32H,1,3,7-8,11-18H2,2,4-6H3/b22-9+,23-10-/t20-,24+,25-,26+,27+,29-/m1/s1" 
A1IGV InChIKey         InChI                1.06  LVXRHQNFZLEICU-LIOGGTHJSA-N                                                                                                                                                                                     
A1IGV SMILES_CANONICAL CACTVS               3.385 "C[C@@H](CC(=C)CCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O)C[C@H](O)C/3=C"                                                                                                                         
A1IGV SMILES           CACTVS               3.385 "C[CH](CC(=C)CCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C"                                                                                                                                     
A1IGV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](CC(=C)CCC(C)(C)O)[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"                                                                                                                      
A1IGV SMILES           "OpenEye OEToolkits" 2.0.7 "CC(CC(=C)CCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C"                                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1IGV 
_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~{S})-7-methyl-4-methylidene-7-oxidanyl-octan-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 
A1IGV "Create component" 2024-07-02 PDBE 
A1IGV "Initial release"  2025-05-07 RCSB 
# 
