data_A1IWZ
# 
_chem_comp.id                                    A1IWZ 
_chem_comp.name                                  "(1~{Z},3~{E},5~{R},8~{S})-2,8-dimethyl-5-propan-2-yl-cyclodeca-1,3-diene" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H26" 
_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                        206.367 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IWZ 
_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        9HR3 
_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 
A1IWZ C4  C1  C 0 1 N N S N N N 8.384 -41.631 11.556 8.384 -41.631 11.556 C4  A1IWZ 1  
A1IWZ C6  C2  C 0 1 N N N N N N 7.151 -41.427 12.373 7.151 -41.427 12.373 C6  A1IWZ 2  
A1IWZ C7  C3  C 0 1 N N N N N N 8.779 -43.058 11.328 8.779 -43.058 11.328 C7  A1IWZ 3  
A1IWZ C8  C4  C 0 1 N N N N N N 7.946 -44.094 11.927 7.946 -44.094 11.927 C8  A1IWZ 4  
A1IWZ C10 C5  C 0 1 N N N N N N 6.495 -45.740 10.717 6.495 -45.740 10.717 C10 A1IWZ 5  
A1IWZ C13 C6  C 0 1 N N N N N N 6.351 -43.269 10.345 6.351 -43.269 10.345 C13 A1IWZ 6  
A1IWZ C15 C7  C 0 1 N N N N N N 6.369 -42.151 8.167  6.369 -42.151 8.167  C15 A1IWZ 7  
A1IWZ C3  C8  C 0 1 N N N N N N 8.209 -40.932 10.224 8.209 -40.932 10.224 C3  A1IWZ 8  
A1IWZ C2  C9  C 0 1 N N N N N N 6.861 -40.519 9.917  6.861 -40.519 9.917  C2  A1IWZ 9  
A1IWZ C1  C10 C 0 1 N N N N N N 6.680 -40.853 8.495  6.680 -40.853 8.495  C1  A1IWZ 10 
A1IWZ C16 C11 C 0 1 N N N N N N 6.130 -42.403 6.895  6.130 -42.403 6.895  C16 A1IWZ 11 
A1IWZ C14 C12 C 0 1 N N N N N N 6.241 -43.259 8.995  6.241 -43.259 8.995  C14 A1IWZ 12 
A1IWZ C9  C13 C 0 1 N N R N N N 6.554 -44.298 11.242 6.554 -44.298 11.242 C9  A1IWZ 13 
A1IWZ C11 C14 C 0 1 N N N N N N 5.377 -45.890 9.666  5.377 -45.890 9.666  C11 A1IWZ 14 
A1IWZ C12 C15 C 0 1 N N N N N N 7.819 -46.048 10.174 7.819 -46.048 10.174 C12 A1IWZ 15 
A1IWZ H1  H1  H 0 1 N N N N N N 9.216 -41.136 12.079 9.215 -41.136 12.079 H1  A1IWZ 16 
A1IWZ H2  H2  H 0 1 N N N N N N 7.266 -41.931 13.344 7.266 -41.931 13.344 H2  A1IWZ 17 
A1IWZ H3  H3  H 0 1 N N N N N N 6.993 -40.351 12.535 6.993 -40.351 12.535 H3  A1IWZ 18 
A1IWZ H4  H4  H 0 1 N N N N N N 6.285 -41.849 11.842 6.285 -41.849 11.842 H4  A1IWZ 19 
A1IWZ H5  H5  H 0 1 N N N N N N 8.785 -43.228 10.241 8.785 -43.228 10.241 H5  A1IWZ 20 
A1IWZ H6  H6  H 0 1 N N N N N N 9.797 -43.185 11.724 9.797 -43.185 11.724 H6  A1IWZ 21 
A1IWZ H7  H7  H 0 1 N N N N N N 7.773 -43.827 12.980 7.773 -43.827 12.980 H7  A1IWZ 22 
A1IWZ H8  H8  H 0 1 N N N N N N 8.495 -45.046 11.876 8.495 -45.046 11.876 H8  A1IWZ 23 
A1IWZ H9  H9  H 0 1 N N N N N N 6.276 -46.412 11.560 6.276 -46.412 11.560 H9  A1IWZ 24 
A1IWZ H10 H10 H 0 1 N N N N N N 6.264 -42.295 10.803 6.264 -42.295 10.803 H10 A1IWZ 25 
A1IWZ H11 H11 H 0 1 N N N N N N 8.542 -41.620 9.433  8.542 -41.620 9.433  H11 A1IWZ 26 
A1IWZ H12 H12 H 0 1 N N N N N N 8.847 -40.036 10.224 8.847 -40.036 10.224 H12 A1IWZ 27 
A1IWZ H13 H13 H 0 1 N N N N N N 6.741 -39.438 10.079 6.740 -39.438 10.079 H13 A1IWZ 28 
A1IWZ H14 H14 H 0 1 N N N N N N 6.137 -41.066 10.539 6.137 -41.066 10.539 H14 A1IWZ 29 
A1IWZ H15 H15 H 0 1 N N N N N N 6.789 -40.098 7.730  6.789 -40.098 7.730  H15 A1IWZ 30 
A1IWZ H16 H16 H 0 1 N N N N N N 5.896 -43.470 6.770  5.896 -43.470 6.770  H16 A1IWZ 31 
A1IWZ H17 H17 H 0 1 N N N N N N 5.276 -41.798 6.556  5.276 -41.798 6.556  H17 A1IWZ 32 
A1IWZ H18 H18 H 0 1 N N N N N N 7.019 -42.150 6.298  7.019 -42.150 6.298  H18 A1IWZ 33 
A1IWZ H19 H19 H 0 1 N N N N N N 6.034 -44.204 8.516  6.034 -44.204 8.516  H19 A1IWZ 34 
A1IWZ H20 H20 H 0 1 N N N N N N 5.801 -44.222 12.041 5.801 -44.222 12.041 H20 A1IWZ 35 
A1IWZ H21 H21 H 0 1 N N N N N N 4.407 -45.648 10.125 4.407 -45.648 10.125 H21 A1IWZ 36 
A1IWZ H22 H22 H 0 1 N N N N N N 5.568 -45.204 8.828  5.568 -45.204 8.828  H22 A1IWZ 37 
A1IWZ H23 H23 H 0 1 N N N N N N 5.359 -46.926 9.295  5.359 -46.925 9.295  H23 A1IWZ 38 
A1IWZ H24 H24 H 0 1 N N N N N N 8.577 -45.926 10.962 8.577 -45.926 10.962 H24 A1IWZ 39 
A1IWZ H25 H25 H 0 1 N N N N N N 7.833 -47.086 9.810  7.833 -47.086 9.810  H25 A1IWZ 40 
A1IWZ H26 H26 H 0 1 N N N N N N 8.042 -45.364 9.342  8.042 -45.364 9.342  H26 A1IWZ 41 
# 
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 
A1IWZ C16 C15 SING N N 1  
A1IWZ C15 C1  DOUB N Z 2  
A1IWZ C15 C14 SING N N 3  
A1IWZ C1  C2  SING N N 4  
A1IWZ C14 C13 DOUB N E 5  
A1IWZ C11 C10 SING N N 6  
A1IWZ C2  C3  SING N N 7  
A1IWZ C12 C10 SING N N 8  
A1IWZ C3  C4  SING N N 9  
A1IWZ C13 C9  SING N N 10 
A1IWZ C10 C9  SING N N 11 
A1IWZ C9  C8  SING N N 12 
A1IWZ C7  C4  SING N N 13 
A1IWZ C7  C8  SING N N 14 
A1IWZ C4  C6  SING N N 15 
A1IWZ C4  H1  SING N N 16 
A1IWZ C6  H2  SING N N 17 
A1IWZ C6  H3  SING N N 18 
A1IWZ C6  H4  SING N N 19 
A1IWZ C7  H5  SING N N 20 
A1IWZ C7  H6  SING N N 21 
A1IWZ C8  H7  SING N N 22 
A1IWZ C8  H8  SING N N 23 
A1IWZ C10 H9  SING N N 24 
A1IWZ C13 H10 SING N N 25 
A1IWZ C3  H11 SING N N 26 
A1IWZ C3  H12 SING N N 27 
A1IWZ C2  H13 SING N N 28 
A1IWZ C2  H14 SING N N 29 
A1IWZ C1  H15 SING N N 30 
A1IWZ C16 H16 SING N N 31 
A1IWZ C16 H17 SING N N 32 
A1IWZ C16 H18 SING N N 33 
A1IWZ C14 H19 SING N N 34 
A1IWZ C9  H20 SING N N 35 
A1IWZ C11 H21 SING N N 36 
A1IWZ C11 H22 SING N N 37 
A1IWZ C11 H23 SING N N 38 
A1IWZ C12 H24 SING N N 39 
A1IWZ C12 H25 SING N N 40 
A1IWZ C12 H26 SING N N 41 
# 
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 
A1IWZ InChI            InChI                1.06  "InChI=1S/C15H26/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,8,10,12,14-15H,5,7,9,11H2,1-4H3/b10-8+,13-6-/t14-,15-/m1/s1" 
A1IWZ InChIKey         InChI                1.06  KLGULIQQGMAJOK-XPXAULBRSA-N                                                                                              
A1IWZ SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1CC\C=C(C)/C=C/[C@H](CC1)C(C)C"                                                                                  
A1IWZ SMILES           CACTVS               3.385 "C[CH]1CCC=C(C)C=C[CH](CC1)C(C)C"                                                                                        
A1IWZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CC/C=C(\C=C\[C@H](CC1)C(C)C)/C"                                                                                 
A1IWZ SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CCC=C(C=CC(CC1)C(C)C)C"                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1IWZ 
_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~{Z},3~{E},5~{R},8~{S})-2,8-dimethyl-5-propan-2-yl-cyclodeca-1,3-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 
A1IWZ "Create component" 2024-12-19 PDBE 
A1IWZ "Initial release"  2025-12-24 RCSB 
# 
