data_A1IUA
# 
_chem_comp.id                                    A1IUA 
_chem_comp.name                                  alpha-damascone 
_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})-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-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                     A1IUA 
_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        9HED 
_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 
A1IUA C1  C1  C 0 1 N N N N N N 45.096 -1.201 33.655 4.670  0.345  0.359  C1  A1IUA 1  
A1IUA C2  C2  C 0 1 N N N N N N 45.649 -1.561 32.206 3.371  -0.168 -0.209 C2  A1IUA 2  
A1IUA C3  C3  C 0 1 N N N N N N 46.910 -1.951 31.899 2.221  0.091  0.416  C3  A1IUA 3  
A1IUA C4  C4  C 0 1 N N N N N N 47.280 -2.305 30.421 0.961  -0.407 -0.135 C4  A1IUA 4  
A1IUA O5  O1  O 0 1 N N N N N N 46.454 -2.238 29.504 0.961  -1.055 -1.160 O5  A1IUA 5  
A1IUA C6  C5  C 0 1 N N N N N N 48.688 -2.885 30.204 -0.338 -0.114 0.571  C6  A1IUA 6  
A1IUA C7  C6  C 0 1 N N N N N N 49.664 -1.909 29.563 -1.288 -1.257 0.359  C7  A1IUA 7  
A1IUA C8  C7  C 0 1 N N N N N N 50.133 -2.089 28.332 -2.545 -1.113 0.088  C8  A1IUA 8  
A1IUA C9  C8  C 0 1 N N N N N N 50.025 -3.373 27.550 -3.227 0.215  -0.062 C9  A1IUA 9  
A1IUA C10 C9  C 0 1 N N N N N N 48.764 -4.120 27.971 -2.367 1.321  0.552  C10 A1IUA 10 
A1IUA C11 C10 C 0 1 N N N N N N 48.669 -4.287 29.503 -0.939 1.178  0.014  C11 A1IUA 11 
A1IUA C12 C11 C 0 1 N N N N N N 49.874 -5.111 30.007 -0.097 2.373  0.463  C12 A1IUA 12 
A1IUA C13 C12 C 0 1 N N N N N N 47.358 -5.040 29.837 -0.969 1.117  -1.515 C13 A1IUA 13 
A1IUA C14 C13 C 0 1 N N N N N N 50.120 -0.772 30.433 -0.743 -2.658 0.469  C14 A1IUA 14 
A1IUA H1  H1  H 0 1 N N N N N N 44.035 -0.920 33.584 4.816  -0.064 1.358  H1  A1IUA 15 
A1IUA H2  H2  H 0 1 N N N N N N 45.200 -2.075 34.315 5.494  0.036  -0.284 H2  A1IUA 16 
A1IUA H3  H3  H 0 1 N N N N N N 45.671 -0.359 34.068 4.639  1.433  0.412  H3  A1IUA 17 
A1IUA H4  H4  H 0 1 N N N N N N 44.950 -1.487 31.386 3.372  -0.745 -1.122 H4  A1IUA 18 
A1IUA H5  H5  H 0 1 N N N N N N 47.659 -2.017 32.674 2.221  0.668  1.329  H5  A1IUA 19 
A1IUA H6  H6  H 0 1 N N N N N N 49.083 -3.076 31.213 -0.150 0.006  1.638  H6  A1IUA 20 
A1IUA H7  H7  H 0 1 N N N N N N 50.627 -1.254 27.858 -3.141 -2.005 -0.038 H7  A1IUA 21 
A1IUA H8  H8  H 0 1 N N N N N N 50.907 -4.000 27.750 -3.382 0.424  -1.121 H8  A1IUA 22 
A1IUA H9  H9  H 0 1 N N N N N N 49.974 -3.145 26.475 -4.192 0.185  0.443  H9  A1IUA 23 
A1IUA H10 H10 H 0 1 N N N N N N 47.886 -3.558 27.621 -2.768 2.296  0.273  H10 A1IUA 24 
A1IUA H11 H11 H 0 1 N N N N N N 48.771 -5.117 27.506 -2.362 1.222  1.638  H11 A1IUA 25 
A1IUA H12 H12 H 0 1 N N N N N N 49.807 -5.230 31.098 -0.070 2.410  1.552  H12 A1IUA 26 
A1IUA H13 H13 H 0 1 N N N N N N 49.866 -6.102 29.529 0.918  2.268  0.079  H13 A1IUA 27 
A1IUA H14 H14 H 0 1 N N N N N N 50.808 -4.588 29.752 -0.537 3.293  0.079  H14 A1IUA 28 
A1IUA H15 H15 H 0 1 N N N N N N 47.275 -5.167 30.926 -1.514 1.977  -1.902 H15 A1IUA 29 
A1IUA H16 H16 H 0 1 N N N N N N 46.498 -4.460 29.469 0.050  1.129  -1.900 H16 A1IUA 30 
A1IUA H17 H17 H 0 1 N N N N N N 47.369 -6.027 29.352 -1.466 0.200  -1.832 H17 A1IUA 31 
A1IUA H18 H18 H 0 1 N N N N N N 49.602 -0.821 31.402 -0.830 -3.001 1.500  H18 A1IUA 32 
A1IUA H19 H19 H 0 1 N N N N N N 51.206 -0.846 30.593 -1.312 -3.320 -0.183 H19 A1IUA 33 
A1IUA H20 H20 H 0 1 N N N N N N 49.886 0.183  29.940 0.305  -2.665 0.171  H20 A1IUA 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 
A1IUA C9  C10 SING N N 1  
A1IUA C9  C8  SING N N 2  
A1IUA C10 C11 SING N N 3  
A1IUA C8  C7  DOUB N N 4  
A1IUA C11 C13 SING N N 5  
A1IUA C11 C12 SING N N 6  
A1IUA C11 C6  SING N N 7  
A1IUA O5  C4  DOUB N N 8  
A1IUA C7  C6  SING N N 9  
A1IUA C7  C14 SING N N 10 
A1IUA C6  C4  SING N N 11 
A1IUA C4  C3  SING N N 12 
A1IUA C3  C2  DOUB N E 13 
A1IUA C2  C1  SING N N 14 
A1IUA C1  H1  SING N N 15 
A1IUA C1  H2  SING N N 16 
A1IUA C1  H3  SING N N 17 
A1IUA C2  H4  SING N N 18 
A1IUA C3  H5  SING N N 19 
A1IUA C6  H6  SING N N 20 
A1IUA C8  H7  SING N N 21 
A1IUA C9  H8  SING N N 22 
A1IUA C9  H9  SING N N 23 
A1IUA C10 H10 SING N N 24 
A1IUA C10 H11 SING N N 25 
A1IUA C12 H12 SING N N 26 
A1IUA C12 H13 SING N N 27 
A1IUA C12 H14 SING N N 28 
A1IUA C13 H15 SING N N 29 
A1IUA C13 H16 SING N N 30 
A1IUA C13 H17 SING N N 31 
A1IUA C14 H18 SING N N 32 
A1IUA C14 H19 SING N N 33 
A1IUA C14 H20 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 
A1IUA InChI            InChI                1.06  "InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12H,6,9H2,1-4H3/b7-5+/t12-/m0/s1" 
A1IUA InChIKey         InChI                1.06  CRIGTVCBMUKRSL-PZBABLGHSA-N                                                                     
A1IUA SMILES_CANONICAL CACTVS               3.385 "C/C=C/C(=O)[C@@H]1C(=CCCC1(C)C)C"                                                              
A1IUA SMILES           CACTVS               3.385 "CC=CC(=O)[CH]1C(=CCCC1(C)C)C"                                                                  
A1IUA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C/C=C/C(=O)C1C(=CCCC1(C)C)C"                                                                   
A1IUA SMILES           "OpenEye OEToolkits" 2.0.7 "CC=CC(=O)C1C(=CCCC1(C)C)C"                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IUA 
_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})-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-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 
A1IUA "Create component" 2024-11-14 PDBE 
A1IUA "Initial release"  2025-02-26 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IUA 
_pdbx_chem_comp_synonyms.name         "(~{E})-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
