data_A1I6V
# 
_chem_comp.id                                    A1I6V 
_chem_comp.name                                  "1-[(6~{R})-3,3-diethanoyl-6-methyl-cyclohexa-1,4-dien-1-yl]ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-18 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        220.264 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I6V 
_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        9QGF 
_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 
A1I6V C1  C1  C 0 1 N N N N N N 13.678 2.479  0.491  2.455  2.413  -0.198 C1  A1I6V 1  
A1I6V C2  C2  C 0 1 N N N N N N 12.496 1.704  0.980  2.570  0.939  0.096  C2  A1I6V 2  
A1I6V O1  O1  O 0 1 N N N N N N 12.317 1.756  2.123  3.654  0.453  0.342  O1  A1I6V 3  
A1I6V C3  C3  C 0 1 N N N N N N 11.572 0.816  0.219  1.375  0.096  0.083  C3  A1I6V 4  
A1I6V C4  C4  C 0 1 N N N N N N 10.485 0.112  1.062  0.191  0.672  -0.051 C4  A1I6V 5  
A1I6V C5  C5  C 0 1 N N N N N N 9.900  -1.136 0.446  -1.088 -0.112 -0.075 C5  A1I6V 6  
A1I6V C6  C6  C 0 1 N N N N N N 8.707  -1.738 1.236  -2.007 0.475  -1.115 C6  A1I6V 7  
A1I6V C7  C7  C 0 1 N N N N N N 8.077  -0.991 2.362  -2.518 1.884  -0.961 C7  A1I6V 8  
A1I6V O2  O2  O 0 1 N N N N N N 8.301  -2.856 0.990  -2.334 -0.185 -2.072 O2  A1I6V 9  
A1I6V C8  C8  C 0 1 N N N N N N 11.004 -2.250 0.543  -1.749 -0.019 1.276  C8  A1I6V 10 
A1I6V C9  C9  C 0 1 N N N N N N 11.792 -2.182 1.808  -3.021 -0.780 1.547  C9  A1I6V 11 
A1I6V O3  O3  O 0 1 N N N N N N 11.276 -3.119 -0.271 -1.259 0.666  2.142  O3  A1I6V 12 
A1I6V C10 C10 C 0 1 N N N N N N 9.490  -0.885 -1.035 -0.835 -1.553 -0.400 C10 A1I6V 13 
A1I6V C11 C11 C 0 1 N N N N N N 10.452 -0.044 -1.851 0.325  -2.116 -0.268 C11 A1I6V 14 
A1I6V C12 C12 C 0 1 N N R N N N 11.683 0.452  -1.166 1.540  -1.389 0.218  C12 A1I6V 15 
A1I6V C13 C13 C 0 1 N N N N N N 12.853 1.006  -1.910 2.754  -1.842 -0.595 C13 A1I6V 16 
A1I6V H1  H1  H 0 1 N N N N N N 14.172 2.970  1.342  3.430  2.885  -0.077 H1  A1I6V 17 
A1I6V H2  H2  H 0 1 N N N N N N 14.387 1.796  -0.000 2.107  2.554  -1.221 H2  A1I6V 18 
A1I6V H3  H3  H 0 1 N N N N N N 13.344 3.241  -0.229 1.744  2.866  0.493  H3  A1I6V 19 
A1I6V H5  H5  H 0 1 N N N N N N 10.166 0.486  2.024  0.143  1.746  -0.147 H5  A1I6V 20 
A1I6V H7  H7  H 0 1 N N N N N N 7.293  -1.611 2.821  -2.051 2.347  -0.092 H7  A1I6V 21 
A1I6V H8  H8  H 0 1 N N N N N N 8.842  -0.750 3.115  -2.273 2.459  -1.855 H8  A1I6V 22 
A1I6V H9  H9  H 0 1 N N N N N N 7.631  -0.060 1.981  -3.599 1.866  -0.826 H9  A1I6V 23 
A1I6V H10 H10 H 0 1 N N N N N N 12.549 -2.980 1.813  -3.266 -1.397 0.682  H10 A1I6V 24 
A1I6V H11 H11 H 0 1 N N N N N N 12.291 -1.204 1.877  -2.884 -1.417 2.421  H11 A1I6V 25 
A1I6V H12 H12 H 0 1 N N N N N N 11.118 -2.311 2.667  -3.832 -0.077 1.734  H12 A1I6V 26 
A1I6V H13 H13 H 0 1 N N N N N N 8.578  -1.285 -1.454 -1.659 -2.150 -0.761 H13 A1I6V 27 
A1I6V H14 H14 H 0 1 N N N N N N 10.255 0.187  -2.887 0.421  -3.160 -0.528 H14 A1I6V 28 
A1I6V H15 H15 H 0 1 N N N N N N 12.122 -0.541 -0.991 1.704  -1.629 1.268  H15 A1I6V 29 
A1I6V H16 H16 H 0 1 N N N N N N 13.635 1.304  -1.196 2.683  -1.446 -1.607 H16 A1I6V 30 
A1I6V H17 H17 H 0 1 N N N N N N 13.252 0.239  -2.590 3.665  -1.472 -0.123 H17 A1I6V 31 
A1I6V H18 H18 H 0 1 N N N N N N 12.535 1.883  -2.493 2.781  -2.931 -0.631 H18 A1I6V 32 
# 
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 
A1I6V C13 C12 SING N N 1  
A1I6V C11 C12 SING N N 2  
A1I6V C11 C10 DOUB N N 3  
A1I6V C12 C3  SING N N 4  
A1I6V C10 C5  SING N N 5  
A1I6V O3  C8  DOUB N N 6  
A1I6V C3  C2  SING N N 7  
A1I6V C3  C4  DOUB N N 8  
A1I6V C5  C8  SING N N 9  
A1I6V C5  C4  SING N N 10 
A1I6V C5  C6  SING N N 11 
A1I6V C1  C2  SING N N 12 
A1I6V C8  C9  SING N N 13 
A1I6V C2  O1  DOUB N N 14 
A1I6V O2  C6  DOUB N N 15 
A1I6V C6  C7  SING N N 16 
A1I6V C1  H1  SING N N 17 
A1I6V C1  H2  SING N N 18 
A1I6V C1  H3  SING N N 19 
A1I6V C4  H5  SING N N 20 
A1I6V C7  H7  SING N N 21 
A1I6V C7  H8  SING N N 22 
A1I6V C7  H9  SING N N 23 
A1I6V C9  H10 SING N N 24 
A1I6V C9  H11 SING N N 25 
A1I6V C9  H12 SING N N 26 
A1I6V C10 H13 SING N N 27 
A1I6V C11 H14 SING N N 28 
A1I6V C12 H15 SING N N 29 
A1I6V C13 H16 SING N N 30 
A1I6V C13 H17 SING N N 31 
A1I6V C13 H18 SING N N 32 
# 
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 
A1I6V InChI            InChI                1.06  "InChI=1S/C13H16O3/c1-8-5-6-13(10(3)15,11(4)16)7-12(8)9(2)14/h5-8H,1-4H3/t8-/m1/s1" 
A1I6V InChIKey         InChI                1.06  STOJPEQBZJHLSX-MRVPVSSYSA-N                                                         
A1I6V SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1C=CC(C=C1C(C)=O)(C(C)=O)C(C)=O"                                            
A1I6V SMILES           CACTVS               3.385 "C[CH]1C=CC(C=C1C(C)=O)(C(C)=O)C(C)=O"                                              
A1I6V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1C=CC(C=C1C(=O)C)(C(=O)C)C(=O)C"                                            
A1I6V SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C=CC(C=C1C(=O)C)(C(=O)C)C(=O)C"                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1I6V 
_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-[(6~{R})-3,3-diethanoyl-6-methyl-cyclohexa-1,4-dien-1-yl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I6V "Create component" 2025-03-18 PDBE 
A1I6V "Initial release"  2025-04-02 RCSB 
# 
