data_A1IRU
# 
_chem_comp.id                                    A1IRU 
_chem_comp.name                                  2-oxidanyl-4-propan-2-yl-cyclohepta-2,4,6-trien-1-one 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H12 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-hydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one; B-Thujaplicin" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-14 
_chem_comp.pdbx_modified_date                    2025-10-24 
_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                        164.201 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IRU 
_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        9H0W 
_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 
A1IRU C1  C1  C 0 1 N N N N N N 18.197 5.425 13.061 -2.554 0.230  0.001  C1  A1IRU 1  
A1IRU C2  C2  C 0 1 N N N N N N 17.768 5.960 11.682 -2.977 -0.544 -1.249 C2  A1IRU 2  
A1IRU C3  C3  C 0 1 N N N N N N 19.099 6.409 13.802 -2.977 -0.546 1.250  C3  A1IRU 3  
A1IRU C4  C4  C 0 1 N N N N N N 17.055 4.975 13.958 -1.057 0.404  0.001  C4  A1IRU 4  
A1IRU C5  C5  C 0 1 N N N N N N 16.958 3.586 14.138 -0.316 -0.774 -0.000 C5  A1IRU 5  
A1IRU C6  C6  C 0 1 N N N N N N 16.045 2.679 14.817 1.058  -0.928 -0.001 C6  A1IRU 6  
A1IRU C7  C7  C 0 1 N N N N N N 14.888 3.157 15.583 2.054  0.081  0.000  C7  A1IRU 7  
A1IRU C8  C8  C 0 1 N N N N N N 14.596 4.557 15.782 1.877  1.476  0.002  C8  A1IRU 8  
A1IRU C9  C9  C 0 1 N N N N N N 15.156 5.737 15.332 0.698  2.188  0.002  C9  A1IRU 9  
A1IRU C10 C10 C 0 1 N N N N N N 16.215 5.935 14.489 -0.610 1.709  -0.004 C10 A1IRU 10 
A1IRU O11 O1  O 0 1 N N N N N N 16.284 1.413 14.712 1.510  -2.205 -0.002 O11 A1IRU 11 
A1IRU O12 O2  O 0 1 N N N N N N 14.133 2.285 16.123 3.213  -0.311 0.000  O12 A1IRU 12 
A1IRU H1  H1  H 0 1 N N N N N N 18.809 4.532 12.866 -3.033 1.209  0.002  H1  A1IRU 13 
A1IRU H2  H2  H 0 1 N N N N N N 17.122 5.221 11.186 -4.060 -0.670 -1.249 H2  A1IRU 14 
A1IRU H3  H3  H 0 1 N N N N N N 17.215 6.902 11.810 -2.676 0.009  -2.138 H3  A1IRU 15 
A1IRU H4  H4  H 0 1 N N N N N N 18.661 6.139 11.065 -2.498 -1.523 -1.250 H4  A1IRU 16 
A1IRU H5  H5  H 0 1 N N N N N N 19.380 5.987 14.778 -2.675 0.006  2.140  H5  A1IRU 17 
A1IRU H6  H6  H 0 1 N N N N N N 20.006 6.593 13.208 -4.060 -0.672 1.250  H6  A1IRU 18 
A1IRU H7  H7  H 0 1 N N N N N N 18.561 7.357 13.954 -2.497 -1.525 1.249  H7  A1IRU 19 
A1IRU H9  H9  H 0 1 N N N N N N 17.764 3.058 13.650 -0.890 -1.689 -0.000 H9  A1IRU 20 
A1IRU H10 H10 H 0 1 N N N N N N 13.747 4.718 16.430 2.782  2.065  0.003  H10 A1IRU 21 
A1IRU H12 H12 H 0 1 N N N N N N 14.688 6.638 15.701 0.802  3.263  0.003  H12 A1IRU 22 
A1IRU H13 H13 H 0 1 N N N N N N 16.417 6.958 14.206 -1.382 2.465  -0.007 H13 A1IRU 23 
A1IRU H14 H14 H 0 1 N N N N N N 15.618 0.925 15.182 2.474  -2.282 -0.002 H14 A1IRU 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 
A1IRU C2  C1  SING N N 1  
A1IRU C1  C3  SING N N 2  
A1IRU C1  C4  SING N N 3  
A1IRU C4  C5  SING N N 4  
A1IRU C4  C10 DOUB N N 5  
A1IRU C5  C6  DOUB N N 6  
A1IRU C10 C9  SING N N 7  
A1IRU O11 C6  SING N N 8  
A1IRU C6  C7  SING N N 9  
A1IRU C9  C8  DOUB N N 10 
A1IRU C7  C8  SING N N 11 
A1IRU C7  O12 DOUB N N 12 
A1IRU C1  H1  SING N N 13 
A1IRU C2  H2  SING N N 14 
A1IRU C2  H3  SING N N 15 
A1IRU C2  H4  SING N N 16 
A1IRU C3  H5  SING N N 17 
A1IRU C3  H6  SING N N 18 
A1IRU C3  H7  SING N N 19 
A1IRU C5  H9  SING N N 20 
A1IRU C8  H10 SING N N 21 
A1IRU C9  H12 SING N N 22 
A1IRU C10 H13 SING N N 23 
A1IRU O11 H14 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 
A1IRU InChI            InChI                1.06  "InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)" 
A1IRU InChIKey         InChI                1.06  FUWUEFKEXZQKKA-UHFFFAOYSA-N                                             
A1IRU SMILES_CANONICAL CACTVS               3.385 "CC(C)C1=CC=CC(=O)C(=C1)O"                                              
A1IRU SMILES           CACTVS               3.385 "CC(C)C1=CC=CC(=O)C(=C1)O"                                              
A1IRU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C1=CC=CC(=O)C(=C1)O"                                              
A1IRU SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C1=CC=CC(=O)C(=C1)O"                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1IRU 
_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        2-oxidanyl-4-propan-2-yl-cyclohepta-2,4,6-trien-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 
A1IRU "Create component" 2024-10-14 PDBE 
A1IRU "Modify synonyms"  2024-10-14 PDBE 
A1IRU "Initial release"  2025-10-29 RCSB 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 A1IRU "2-hydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one" AUTHOR ? 
2 A1IRU B-Thujaplicin                                           AUTHOR ? 
# 
