data_A1D6M
# 
_chem_comp.id                                    A1D6M 
_chem_comp.name                                  "1-[2,4-bis(oxidanyl)phenyl]-2-(4-methoxyphenyl)ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ONONETIN 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-04 
_chem_comp.pdbx_modified_date                    2026-02-06 
_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                        258.269 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D6M 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D6M C13 C1  C 0 1 Y N N N N N ? ? ? -2.299 -0.661 1.326  C13 A1D6M 1  
A1D6M C15 C2  C 0 1 Y N N N N N ? ? ? -4.340 -0.053 0.227  C15 A1D6M 2  
A1D6M C17 C3  C 0 1 Y N N N N N ? ? ? -2.382 -0.543 -1.066 C17 A1D6M 3  
A1D6M O01 O1  O 0 1 N N N N N N ? ? ? 0.120  1.154  0.132  O01 A1D6M 4  
A1D6M C02 C4  C 0 1 N N N N N N ? ? ? 0.637  0.059  0.059  C02 A1D6M 5  
A1D6M C03 C5  C 0 1 Y N N N N N ? ? ? 2.096  -0.061 0.002  C03 A1D6M 6  
A1D6M C04 C6  C 0 1 Y N N N N N ? ? ? 2.696  -1.325 -0.087 C04 A1D6M 7  
A1D6M C05 C7  C 0 1 Y N N N N N ? ? ? 4.054  -1.434 -0.140 C05 A1D6M 8  
A1D6M C06 C8  C 0 1 Y N N N N N ? ? ? 4.855  -0.294 -0.106 C06 A1D6M 9  
A1D6M C07 C9  C 0 1 Y N N N N N ? ? ? 4.279  0.965  -0.018 C07 A1D6M 10 
A1D6M C08 C10 C 0 1 Y N N N N N ? ? ? 2.901  1.092  0.032  C08 A1D6M 11 
A1D6M O09 O2  O 0 1 N N N N N N ? ? ? 2.332  2.320  0.113  O09 A1D6M 12 
A1D6M O10 O3  O 0 1 N N N N N N ? ? ? 6.205  -0.416 -0.160 O10 A1D6M 13 
A1D6M C11 C11 C 0 1 N N N N N N ? ? ? -0.223 -1.179 0.028  C11 A1D6M 14 
A1D6M C12 C12 C 0 1 Y N N N N N ? ? ? -1.675 -0.783 0.098  C12 A1D6M 15 
A1D6M C14 C13 C 0 1 Y N N N N N ? ? ? -3.630 -0.299 1.393  C14 A1D6M 16 
A1D6M C16 C14 C 0 1 Y N N N N N ? ? ? -3.711 -0.171 -1.004 C16 A1D6M 17 
A1D6M O18 O4  O 0 1 N N N N N N ? ? ? -5.650 0.303  0.290  O18 A1D6M 18 
A1D6M C19 C15 C 0 1 N N N N N N ? ? ? -6.319 0.541  -0.950 C19 A1D6M 19 
A1D6M H1  H1  H 0 1 N N N N N N ? ? ? -1.745 -0.854 2.234  H1  A1D6M 20 
A1D6M H2  H2  H 0 1 N N N N N N ? ? ? -1.892 -0.635 -2.024 H2  A1D6M 21 
A1D6M H3  H3  H 0 1 N N N N N N ? ? ? 2.082  -2.213 -0.114 H3  A1D6M 22 
A1D6M H4  H4  H 0 1 N N N N N N ? ? ? 4.512  -2.409 -0.209 H4  A1D6M 23 
A1D6M H5  H5  H 0 1 N N N N N N ? ? ? 4.904  1.845  0.009  H5  A1D6M 24 
A1D6M H6  H6  H 0 1 N N N N N N ? ? ? 2.198  2.632  1.018  H6  A1D6M 25 
A1D6M H7  H7  H 0 1 N N N N N N ? ? ? 6.566  -0.404 -1.056 H7  A1D6M 26 
A1D6M H8  H8  H 0 1 N N N N N N ? ? ? -0.039 -1.725 -0.897 H8  A1D6M 27 
A1D6M H9  H9  H 0 1 N N N N N N ? ? ? 0.023  -1.813 0.879  H9  A1D6M 28 
A1D6M H10 H10 H 0 1 N N N N N N ? ? ? -4.118 -0.208 2.352  H10 A1D6M 29 
A1D6M H11 H11 H 0 1 N N N N N N ? ? ? -4.260 0.028  -1.912 H11 A1D6M 30 
A1D6M H12 H12 H 0 1 N N N N N N ? ? ? -5.820 1.352  -1.481 H12 A1D6M 31 
A1D6M H13 H13 H 0 1 N N N N N N ? ? ? -6.290 -0.363 -1.558 H13 A1D6M 32 
A1D6M H14 H14 H 0 1 N N N N N N ? ? ? -7.356 0.817  -0.757 H14 A1D6M 33 
# 
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 
A1D6M O01 C02 DOUB N N 1  
A1D6M C02 C11 SING N N 2  
A1D6M C02 C03 SING N N 3  
A1D6M O09 C08 SING N N 4  
A1D6M C11 C12 SING N N 5  
A1D6M C03 C08 DOUB Y N 6  
A1D6M C03 C04 SING Y N 7  
A1D6M C08 C07 SING Y N 8  
A1D6M C04 C05 DOUB Y N 9  
A1D6M C12 C17 DOUB Y N 10 
A1D6M C12 C13 SING Y N 11 
A1D6M C07 C06 DOUB Y N 12 
A1D6M C17 C16 SING Y N 13 
A1D6M C05 C06 SING Y N 14 
A1D6M C06 O10 SING N N 15 
A1D6M C13 C14 DOUB Y N 16 
A1D6M C16 C15 DOUB Y N 17 
A1D6M C14 C15 SING Y N 18 
A1D6M C15 O18 SING N N 19 
A1D6M O18 C19 SING N N 20 
A1D6M C13 H1  SING N N 21 
A1D6M C17 H2  SING N N 22 
A1D6M C04 H3  SING N N 23 
A1D6M C05 H4  SING N N 24 
A1D6M C07 H5  SING N N 25 
A1D6M O09 H6  SING N N 26 
A1D6M O10 H7  SING N N 27 
A1D6M C11 H8  SING N N 28 
A1D6M C11 H9  SING N N 29 
A1D6M C14 H10 SING N N 30 
A1D6M C16 H11 SING N N 31 
A1D6M C19 H12 SING N N 32 
A1D6M C19 H13 SING N N 33 
A1D6M C19 H14 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 
A1D6M InChI            InChI                1.06  "InChI=1S/C15H14O4/c1-19-12-5-2-10(3-6-12)8-14(17)13-7-4-11(16)9-15(13)18/h2-7,9,16,18H,8H2,1H3" 
A1D6M InChIKey         InChI                1.06  XHBZOAYMBBUURD-UHFFFAOYSA-N                                                                      
A1D6M SMILES_CANONICAL CACTVS               3.385 "COc1ccc(CC(=O)c2ccc(O)cc2O)cc1"                                                                 
A1D6M SMILES           CACTVS               3.385 "COc1ccc(CC(=O)c2ccc(O)cc2O)cc1"                                                                 
A1D6M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)CC(=O)c2ccc(cc2O)O"                                                                 
A1D6M SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)CC(=O)c2ccc(cc2O)O"                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1D6M 
_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-[2,4-bis(oxidanyl)phenyl]-2-(4-methoxyphenyl)ethanone" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1D6M 
_pdbx_chem_comp_synonyms.name         ONONETIN 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_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 
A1D6M "Create component"   2024-03-04 PDBC 
A1D6M "Modify coordinates" 2026-02-05 RCSB 
A1D6M "Initial release"    2026-02-11 RCSB 
# 
