data_A1IUB
# 
_chem_comp.id                                    A1IUB 
_chem_comp.name                                  alpha-ionone 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H20 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(~{E})-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-14 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        192.297 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IUB 
_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        9HEC 
_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 
A1IUB C2  C1  C 0 1 N N N N N N 43.964 -0.975 32.085 -1.269 1.382  0.222  C2  A1IUB 1  
A1IUB C4  C2  C 0 1 N N N N N N 43.766 -1.322 34.525 -2.857 0.175  -1.236 C4  A1IUB 2  
A1IUB C5  C3  C 0 1 N N N N N N 44.976 -2.215 34.284 -1.862 -0.986 -1.153 C5  A1IUB 3  
A1IUB C6  C4  C 0 1 N N N N N N 45.975 -1.696 33.230 -1.363 -1.100 0.286  C6  A1IUB 4  
A1IUB C8  C5  C 0 1 N N N N N N 45.547 -2.433 30.964 0.777  0.076  -0.136 C8  A1IUB 5  
A1IUB C9  C6  C 0 1 N N N N N N 45.904 -2.303 29.709 1.932  0.052  0.533  C9  A1IUB 6  
A1IUB C10 C7  C 0 1 N N N N N N 46.131 -3.477 28.887 3.198  -0.009 -0.196 C10 A1IUB 7  
A1IUB O11 O1  O 0 1 N N N N N N 45.977 -3.398 27.674 3.199  -0.037 -1.409 O11 A1IUB 8  
A1IUB C12 C8  C 0 1 N N N N N N 46.509 -4.791 29.533 4.502  -0.036 0.559  C12 A1IUB 9  
A1IUB C1  C9  C 0 1 N N N N N N 43.205 -1.111 30.798 -0.807 2.694  0.802  C1  A1IUB 10 
A1IUB C3  C10 C 0 1 N N N N N N 43.423 -0.667 33.254 -2.278 1.399  -0.589 C3  A1IUB 11 
A1IUB C7  C11 C 0 1 N N N N N N 45.359 -1.324 31.957 -0.527 0.139  0.616  C7  A1IUB 12 
A1IUB C13 C12 C 0 1 N N N N N N 46.742 -0.489 33.792 -2.556 -1.170 1.241  C13 A1IUB 13 
A1IUB C14 C13 C 0 1 N N N N N N 46.981 -2.819 32.945 -0.511 -2.362 0.435  C14 A1IUB 14 
A1IUB H2  H2  H 0 1 N N N N N N 44.008 -0.562 35.283 -3.076 0.388  -2.282 H2  A1IUB 15 
A1IUB H3  H3  H 0 1 N N N N N N 42.917 -1.929 34.873 -3.777 -0.104 -0.724 H3  A1IUB 16 
A1IUB H4  H4  H 0 1 N N N N N N 44.612 -3.199 33.953 -2.356 -1.912 -1.446 H4  A1IUB 17 
A1IUB H5  H5  H 0 1 N N N N N N 45.513 -2.325 35.237 -1.019 -0.794 -1.816 H5  A1IUB 18 
A1IUB H6  H6  H 0 1 N N N N N N 45.371 -3.438 31.318 0.778  0.051  -1.215 H6  A1IUB 19 
A1IUB H7  H7  H 0 1 N N N N N N 46.030 -1.318 29.285 1.932  0.077  1.613  H7  A1IUB 20 
A1IUB H8  H8  H 0 1 N N N N N N 46.603 -5.567 28.759 4.781  -1.070 0.765  H8  A1IUB 21 
A1IUB H9  H9  H 0 1 N N N N N N 47.469 -4.679 30.058 5.280  0.437  -0.041 H9  A1IUB 22 
A1IUB H10 H10 H 0 1 N N N N N N 45.730 -5.083 30.252 4.389  0.504  1.499  H10 A1IUB 23 
A1IUB H11 H11 H 0 1 N N N N N N 42.153 -0.832 30.961 -1.435 3.500  0.423  H11 A1IUB 24 
A1IUB H12 H12 H 0 1 N N N N N N 43.647 -0.448 30.040 -0.881 2.657  1.889  H12 A1IUB 25 
A1IUB H13 H13 H 0 1 N N N N N N 43.258 -2.153 30.449 0.228  2.874  0.514  H13 A1IUB 26 
A1IUB H14 H14 H 0 1 N N N N N N 42.681 0.117  33.275 -2.731 2.353  -0.814 H14 A1IUB 27 
A1IUB H16 H16 H 0 1 N N N N N N 45.895 -0.445 31.570 -0.326 0.162  1.687  H16 A1IUB 28 
A1IUB H17 H17 H 0 1 N N N N N N 47.208 -0.764 34.750 -3.165 -2.041 0.999  H17 A1IUB 29 
A1IUB H18 H18 H 0 1 N N N N N N 47.523 -0.186 33.079 -2.196 -1.251 2.267  H18 A1IUB 30 
A1IUB H19 H19 H 0 1 N N N N N N 46.045 0.347  33.950 -3.157 -0.266 1.138  H19 A1IUB 31 
A1IUB H20 H20 H 0 1 N N N N N N 47.465 -3.125 33.884 -1.114 -3.238 0.198  H20 A1IUB 32 
A1IUB H21 H21 H 0 1 N N N N N N 46.455 -3.680 32.506 0.339  -2.310 -0.246 H21 A1IUB 33 
A1IUB H22 H22 H 0 1 N N N N N N 47.744 -2.457 32.240 -0.149 -2.437 1.461  H22 A1IUB 34 
# 
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 
A1IUB O11 C10 DOUB N N 1  
A1IUB C10 C12 SING N N 2  
A1IUB C10 C9  SING N N 3  
A1IUB C9  C8  DOUB N E 4  
A1IUB C1  C2  SING N N 5  
A1IUB C8  C7  SING N N 6  
A1IUB C7  C2  SING N N 7  
A1IUB C7  C6  SING N N 8  
A1IUB C2  C3  DOUB N N 9  
A1IUB C14 C6  SING N N 10 
A1IUB C6  C13 SING N N 11 
A1IUB C6  C5  SING N N 12 
A1IUB C3  C4  SING N N 13 
A1IUB C5  C4  SING N N 14 
A1IUB C4  H2  SING N N 15 
A1IUB C4  H3  SING N N 16 
A1IUB C5  H4  SING N N 17 
A1IUB C5  H5  SING N N 18 
A1IUB C8  H6  SING N N 19 
A1IUB C9  H7  SING N N 20 
A1IUB C12 H8  SING N N 21 
A1IUB C12 H9  SING N N 22 
A1IUB C12 H10 SING N N 23 
A1IUB C1  H11 SING N N 24 
A1IUB C1  H12 SING N N 25 
A1IUB C1  H13 SING N N 26 
A1IUB C3  H14 SING N N 27 
A1IUB C7  H16 SING N N 28 
A1IUB C13 H17 SING N N 29 
A1IUB C13 H18 SING N N 30 
A1IUB C13 H19 SING N N 31 
A1IUB C14 H20 SING N N 32 
A1IUB C14 H21 SING N N 33 
A1IUB C14 H22 SING N N 34 
# 
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 
A1IUB InChI            InChI                1.06  "InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+/t12-/m0/s1" 
A1IUB InChIKey         InChI                1.06  UZFLPKAIBPNNCA-GUOLPTJISA-N                                                                   
A1IUB SMILES_CANONICAL CACTVS               3.385 "CC(=O)\C=C\[C@H]1C(=CCCC1(C)C)C"                                                             
A1IUB SMILES           CACTVS               3.385 "CC(=O)C=C[CH]1C(=CCCC1(C)C)C"                                                                
A1IUB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=CCCC(C1/C=C/C(=O)C)(C)C"                                                                 
A1IUB SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=CCCC(C1C=CC(=O)C)(C)C"                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1IUB 
_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        "(~{E})-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IUB "Create component" 2024-11-14 PDBE 
A1IUB "Initial release"  2025-02-26 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IUB 
_pdbx_chem_comp_synonyms.name         "(~{E})-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
