data_A1IW0
# 
_chem_comp.id                                    A1IW0 
_chem_comp.name                                  "(2~{Z},6~{E})-3,7,11-trimethyldodeca-2,6-diene" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H28" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-19 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        208.383 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IW0 
_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        9HR0 
_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 
A1IW0 C4  C1  C 0 1 N N N N N N 8.375 -42.709 11.691 -0.122 1.554  0.163  C4  A1IW0 1  
A1IW0 C6  C2  C 0 1 N N N N N N 7.924 -41.792 12.828 0.334  1.888  1.560  C6  A1IW0 2  
A1IW0 C7  C3  C 0 1 N N N N N N 8.886 -44.104 12.062 -1.582 1.646  -0.195 C7  A1IW0 3  
A1IW0 C8  C4  C 0 1 N N N N N N 8.350 -45.124 11.075 -2.285 0.342  0.188  C8  A1IW0 4  
A1IW0 C10 C5  C 0 1 N N N N N N 6.330 -46.574 10.601 -4.470 -0.869 0.208  C10 A1IW0 5  
A1IW0 C13 C6  C 0 1 N N N N N N 5.734 -43.115 10.584 3.268  -1.695 1.655  C13 A1IW0 6  
A1IW0 C15 C7  C 0 1 N N N N N N 6.485 -42.253 8.247  4.077  -0.636 -0.391 C15 A1IW0 7  
A1IW0 C12 C8  C 0 1 N N N N N N 4.872 -46.183 10.263 -5.973 -0.731 -0.040 C12 A1IW0 8  
A1IW0 C11 C9  C 0 1 N N N N N N 7.117 -46.796 9.304  -3.916 -2.016 -0.641 C11 A1IW0 9  
A1IW0 C9  C10 C 0 1 N N N N N N 7.042 -45.656 11.587 -3.768 0.435  -0.176 C9  A1IW0 10 
A1IW0 C3  C11 C 0 1 N N N N N N 8.361 -42.200 10.242 0.753  1.188  -0.741 C3  A1IW0 11 
A1IW0 C2  C12 C 0 1 N N N N N N 7.795 -40.825 9.926  2.194  0.977  -0.354 C2  A1IW0 12 
A1IW0 C1  C13 C 0 1 N N N N N N 6.776 -40.877 8.810  2.636  -0.425 -0.779 C1  A1IW0 13 
A1IW0 C16 C14 C 0 1 N N N N N N 6.651 -42.562 6.793  5.180  -0.168 -1.306 C16 A1IW0 14 
A1IW0 C14 C15 C 0 1 N N N N N N 5.998 -43.368 9.145  4.371  -1.227 0.740  C14 A1IW0 15 
A1IW0 H1  H1  H 0 1 N N N N N N 8.003 -42.328 13.785 -0.512 2.259  2.139  H1  A1IW0 16 
A1IW0 H2  H2  H 0 1 N N N N N N 8.565 -40.898 12.854 0.735  0.994  2.035  H2  A1IW0 17 
A1IW0 H3  H3  H 0 1 N N N N N N 6.879 -41.490 12.663 1.108  2.655  1.516  H3  A1IW0 18 
A1IW0 H4  H4  H 0 1 N N N N N N 8.544 -44.361 13.075 -2.038 2.476  0.345  H4  A1IW0 19 
A1IW0 H5  H5  H 0 1 N N N N N N 9.986 -44.110 12.033 -1.684 1.811  -1.268 H5  A1IW0 20 
A1IW0 H6  H6  H 0 1 N N N N N N 9.069 -45.950 10.971 -1.829 -0.489 -0.352 H6  A1IW0 21 
A1IW0 H7  H7  H 0 1 N N N N N N 8.196 -44.646 10.096 -2.183 0.176  1.261  H7  A1IW0 22 
A1IW0 H8  H8  H 0 1 N N N N N N 6.270 -47.557 11.090 -4.294 -1.080 1.263  H8  A1IW0 23 
A1IW0 H9  H9  H 0 1 N N N N N N 5.390 -44.043 11.063 2.657  -0.843 1.953  H9  A1IW0 24 
A1IW0 H10 H10 H 0 1 N N N N N N 6.659 -42.772 11.072 2.647  -2.422 1.132  H10 A1IW0 25 
A1IW0 H11 H11 H 0 1 N N N N N N 4.958 -42.342 10.684 3.703  -2.158 2.540  H11 A1IW0 26 
A1IW0 H12 H12 H 0 1 N N N N N N 4.309 -46.024 11.195 -6.150 -0.521 -1.095 H12 A1IW0 27 
A1IW0 H13 H13 H 0 1 N N N N N N 4.869 -45.256 9.670  -6.474 -1.661 0.233  H13 A1IW0 28 
A1IW0 H14 H14 H 0 1 N N N N N N 4.401 -46.990 9.683  -6.368 0.085  0.565  H14 A1IW0 29 
A1IW0 H15 H15 H 0 1 N N N N N N 8.153 -47.074 9.546  -4.416 -2.945 -0.367 H15 A1IW0 30 
A1IW0 H16 H16 H 0 1 N N N N N N 6.647 -47.604 8.724  -4.092 -1.805 -1.695 H16 A1IW0 31 
A1IW0 H17 H17 H 0 1 N N N N N N 7.115 -45.870 8.711  -2.845 -2.114 -0.464 H17 A1IW0 32 
A1IW0 H18 H18 H 0 1 N N N N N N 6.382 -44.804 11.808 -4.223 1.265  0.364  H18 A1IW0 33 
A1IW0 H19 H19 H 0 1 N N N N N N 7.234 -46.220 12.512 -3.869 0.600  -1.248 H19 A1IW0 34 
A1IW0 H20 H20 H 0 1 N N N N N N 8.753 -42.819 9.448  0.441  1.039  -1.764 H20 A1IW0 35 
A1IW0 H21 H21 H 0 1 N N N N N N 8.619 -40.162 9.624  2.817  1.721  -0.851 H21 A1IW0 36 
A1IW0 H22 H22 H 0 1 N N N N N N 7.313 -40.423 10.829 2.298  1.079  0.727  H22 A1IW0 37 
A1IW0 H23 H23 H 0 1 N N N N N N 7.144 -40.247 7.987  2.532  -0.527 -1.859 H23 A1IW0 38 
A1IW0 H24 H24 H 0 1 N N N N N N 5.832 -40.463 9.195  2.013  -1.168 -0.282 H24 A1IW0 39 
A1IW0 H25 H25 H 0 1 N N N N N N 6.386 -43.613 6.608  5.452  0.856  -1.052 H25 A1IW0 40 
A1IW0 H26 H26 H 0 1 N N N N N N 5.992 -41.909 6.202  6.049  -0.815 -1.187 H26 A1IW0 41 
A1IW0 H27 H27 H 0 1 N N N N N N 7.697 -42.391 6.499  4.836  -0.207 -2.339 H27 A1IW0 42 
A1IW0 H28 H28 H 0 1 N N N N N N 5.841 -44.355 8.737  5.403  -1.378 1.018  H28 A1IW0 43 
# 
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 
A1IW0 C16 C15 SING N N 1  
A1IW0 C15 C1  SING N N 2  
A1IW0 C15 C14 DOUB N Z 3  
A1IW0 C1  C2  SING N N 4  
A1IW0 C14 C13 SING N N 5  
A1IW0 C11 C10 SING N N 6  
A1IW0 C2  C3  SING N N 7  
A1IW0 C3  C4  DOUB N E 8  
A1IW0 C12 C10 SING N N 9  
A1IW0 C10 C9  SING N N 10 
A1IW0 C8  C9  SING N N 11 
A1IW0 C8  C7  SING N N 12 
A1IW0 C4  C7  SING N N 13 
A1IW0 C4  C6  SING N N 14 
A1IW0 C6  H1  SING N N 15 
A1IW0 C6  H2  SING N N 16 
A1IW0 C6  H3  SING N N 17 
A1IW0 C7  H4  SING N N 18 
A1IW0 C7  H5  SING N N 19 
A1IW0 C8  H6  SING N N 20 
A1IW0 C8  H7  SING N N 21 
A1IW0 C10 H8  SING N N 22 
A1IW0 C13 H9  SING N N 23 
A1IW0 C13 H10 SING N N 24 
A1IW0 C13 H11 SING N N 25 
A1IW0 C12 H12 SING N N 26 
A1IW0 C12 H13 SING N N 27 
A1IW0 C12 H14 SING N N 28 
A1IW0 C11 H15 SING N N 29 
A1IW0 C11 H16 SING N N 30 
A1IW0 C11 H17 SING N N 31 
A1IW0 C9  H18 SING N N 32 
A1IW0 C9  H19 SING N N 33 
A1IW0 C3  H20 SING N N 34 
A1IW0 C2  H21 SING N N 35 
A1IW0 C2  H22 SING N N 36 
A1IW0 C1  H23 SING N N 37 
A1IW0 C1  H24 SING N N 38 
A1IW0 C16 H25 SING N N 39 
A1IW0 C16 H26 SING N N 40 
A1IW0 C16 H27 SING N N 41 
A1IW0 C14 H28 SING N N 42 
# 
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 
A1IW0 InChI            InChI                1.06  "InChI=1S/C15H28/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,12-13H,7-11H2,1-5H3/b14-6-,15-12+" 
A1IW0 InChIKey         InChI                1.06  JWYIGIOWHFKZIP-IBAFYIADSA-N                                                                 
A1IW0 SMILES_CANONICAL CACTVS               3.385 "C\C=C(C)/CC\C=C(/C)CCCC(C)C"                                                               
A1IW0 SMILES           CACTVS               3.385 "CC=C(C)CCC=C(C)CCCC(C)C"                                                                   
A1IW0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C/C=C(/C)\CC/C=C(\C)/CCCC(C)C"                                                             
A1IW0 SMILES           "OpenEye OEToolkits" 2.0.7 "CC=C(C)CCC=C(C)CCCC(C)C"                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1IW0 
_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        "(2~{Z},6~{E})-3,7,11-trimethyldodeca-2,6-diene" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IW0 "Create component" 2024-12-19 PDBE 
A1IW0 "Initial release"  2025-12-24 RCSB 
# 
