data_A1H13
# 
_chem_comp.id                                    A1H13 
_chem_comp.name                                  3,5,5-trimethylcyclohex-2-en-1-one 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H14 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Isophorone 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-11 
_chem_comp.pdbx_modified_date                    2024-10-11 
_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                        138.207 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H13 
_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        8RNO 
_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 
A1H13 C1  C1  C 0 1 N N N N N N 2.098 24.345 12.482 -0.968 0.893  -0.690 C1  A1H13 1  
A1H13 C2  C2  C 0 1 N N N N N N 2.437 23.644 13.813 -1.173 -0.458 0.011  C2  A1H13 2  
A1H13 C4  C3  C 0 1 N N N N N N 4.594 25.115 13.850 1.304  -0.754 -0.112 C4  A1H13 3  
A1H13 C5  C4  C 0 1 N N N N N N 4.225 25.854 12.829 1.474  0.560  -0.029 C5  A1H13 4  
A1H13 C6  C5  C 0 1 N N N N N N 2.879 25.615 12.180 0.335  1.472  -0.180 C6  A1H13 5  
A1H13 O01 O1  O 0 1 N N N N N N 2.452 26.425 11.415 0.434  2.649  0.094  O01 A1H13 6  
A1H13 C01 C6  C 0 1 N N N N N N 2.014 22.178 13.730 -2.503 -1.069 -0.435 C01 A1H13 7  
A1H13 C03 C7  C 0 1 N N N N N N 5.883 25.461 14.598 2.507  -1.645 0.062  C03 A1H13 8  
A1H13 C02 C8  C 0 1 N N N N N N 1.697 24.323 14.964 -1.185 -0.252 1.527  C02 A1H13 9  
A1H13 C3  C9  C 0 1 N N N N N N 3.967 23.723 14.045 -0.027 -1.395 -0.369 C3  A1H13 10 
A1H13 H1  H1  H 0 1 N N N N N N 1.029 24.604 12.500 -0.912 0.746  -1.769 H1  A1H13 11 
A1H13 H2  H2  H 0 1 N N N N N N 2.289 23.631 11.667 -1.793 1.564  -0.450 H2  A1H13 12 
A1H13 H4  H4  H 0 1 N N N N N N 4.879 26.628 12.455 2.461  0.961  0.152  H4  A1H13 13 
A1H13 H6  H6  H 0 1 N N N N N N 2.253 21.673 14.677 -2.491 -1.219 -1.514 H6  A1H13 14 
A1H13 H7  H7  H 0 1 N N N N N N 0.931 22.119 13.547 -2.647 -2.028 0.063  H7  A1H13 15 
A1H13 H8  H8  H 0 1 N N N N N N 2.553 21.687 12.906 -3.319 -0.396 -0.171 H8  A1H13 16 
A1H13 H9  H9  H 0 1 N N N N N N 6.036 24.743 15.417 2.973  -1.819 -0.908 H9  A1H13 17 
A1H13 H10 H10 H 0 1 N N N N N N 6.734 25.411 13.903 3.223  -1.163 0.728  H10 A1H13 18 
A1H13 H11 H11 H 0 1 N N N N N N 5.806 26.478 15.011 2.195  -2.597 0.491  H11 A1H13 19 
A1H13 H12 H12 H 0 1 N N N N N N 1.944 23.817 15.909 -1.997 0.423  1.795  H12 A1H13 20 
A1H13 H13 H13 H 0 1 N N N N N N 2.001 25.379 15.023 -1.330 -1.211 2.023  H13 A1H13 21 
A1H13 H14 H14 H 0 1 N N N N N N 0.613 24.263 14.789 -0.235 0.180  1.842  H14 A1H13 22 
A1H13 H15 H15 H 0 1 N N N N N N 4.171 23.401 15.077 -0.103 -2.309 0.219  H15 A1H13 23 
A1H13 H16 H16 H 0 1 N N N N N N 4.453 23.031 13.342 -0.105 -1.644 -1.427 H16 A1H13 24 
# 
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 
A1H13 O01 C6  DOUB N N 1  
A1H13 C6  C1  SING N N 2  
A1H13 C6  C5  SING N N 3  
A1H13 C1  C2  SING N N 4  
A1H13 C5  C4  DOUB N N 5  
A1H13 C01 C2  SING N N 6  
A1H13 C2  C3  SING N N 7  
A1H13 C2  C02 SING N N 8  
A1H13 C4  C3  SING N N 9  
A1H13 C4  C03 SING N N 10 
A1H13 C1  H1  SING N N 11 
A1H13 C1  H2  SING N N 12 
A1H13 C5  H4  SING N N 13 
A1H13 C01 H6  SING N N 14 
A1H13 C01 H7  SING N N 15 
A1H13 C01 H8  SING N N 16 
A1H13 C03 H9  SING N N 17 
A1H13 C03 H10 SING N N 18 
A1H13 C03 H11 SING N N 19 
A1H13 C02 H12 SING N N 20 
A1H13 C02 H13 SING N N 21 
A1H13 C02 H14 SING N N 22 
A1H13 C3  H15 SING N N 23 
A1H13 C3  H16 SING N N 24 
# 
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 
A1H13 InChI            InChI                1.06  "InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3" 
A1H13 InChIKey         InChI                1.06  HJOVHMDZYOCNQW-UHFFFAOYSA-N                               
A1H13 SMILES_CANONICAL CACTVS               3.385 "CC1=CC(=O)CC(C)(C)C1"                                    
A1H13 SMILES           CACTVS               3.385 "CC1=CC(=O)CC(C)(C)C1"                                    
A1H13 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=CC(=O)CC(C1)(C)C"                                    
A1H13 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=CC(=O)CC(C1)(C)C"                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1H13 
_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        3,5,5-trimethylcyclohex-2-en-1-one 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1H13 
_pdbx_chem_comp_synonyms.name         Isophorone 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H13 "Create component" 2024-01-11 PDBE 
A1H13 "Initial release"  2024-10-16 RCSB 
# 
