data_UK9
# 
_chem_comp.id                                    UK9 
_chem_comp.name                                  "7,8-bis(oxidanyl)-2-phenyl-chromen-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H10 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-06 
_chem_comp.pdbx_modified_date                    2024-06-07 
_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                        254.237 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UK9 
_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        8QFW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
UK9 C2  C1  C 0 1 N N N N N N -65.866 -29.349 -26.408 1.066  0.380  -0.006 C2  UK9 1  
UK9 C4  C2  C 0 1 Y N N N N N -67.138 -29.675 -24.297 2.775  -1.432 -0.002 C4  UK9 2  
UK9 C6  C3  C 0 1 Y N N N N N -66.058 -30.445 -22.301 5.112  -0.910 -0.008 C6  UK9 3  
UK9 C7  C4  C 0 1 Y N N N N N -64.864 -30.524 -22.983 4.820  0.443  -0.004 C7  UK9 4  
UK9 C9  C5  C 0 1 Y N N N N N -66.931 -27.957 -28.017 -1.215 -0.216 -0.001 C9  UK9 5  
UK9 C11 C6  C 0 1 Y N N N N N -68.072 -26.526 -29.569 -3.538 -0.832 0.005  C11 UK9 6  
UK9 C12 C7  C 0 1 Y N N N N N -67.156 -26.884 -30.554 -3.902 0.511  0.009  C12 UK9 7  
UK9 C13 C8  C 0 1 Y N N N N N -66.134 -27.773 -30.274 -2.945 1.487  0.009  C13 UK9 8  
UK9 C14 C9  C 0 1 Y N N N N N -66.011 -28.323 -29.003 -1.596 1.136  0.003  C14 UK9 9  
UK9 C   C10 C 0 1 N N N N N N -64.946 -29.283 -28.665 -0.537 2.163  0.003  C   UK9 10 
UK9 O   O1  O 0 1 N N N N N N -64.114 -29.661 -29.503 -0.807 3.353  0.006  O   UK9 11 
UK9 O1  O2  O 0 1 N N N N N N -66.860 -28.465 -26.734 0.094  -0.546 -0.005 O1  UK9 12 
UK9 O2  O3  O 0 1 N N N N N N -68.847 -26.715 -27.309 -1.851 -2.515 -0.004 O2  UK9 13 
UK9 C1  C11 C 0 1 N N N N N N -64.948 -29.758 -27.308 0.805  1.714  -0.002 C1  UK9 14 
UK9 C10 C12 C 0 1 Y N N N N N -67.966 -27.061 -28.284 -2.199 -1.199 0.000  C10 UK9 15 
UK9 C3  C13 C 0 1 Y N N N N N -65.941 -29.741 -24.994 2.473  -0.069 -0.004 C3  UK9 16 
UK9 C5  C14 C 0 1 Y N N N N N -67.198 -30.023 -22.957 4.091  -1.844 -0.001 C5  UK9 17 
UK9 C8  C15 C 0 1 Y N N N N N -64.797 -30.177 -24.323 3.508  0.869  -0.005 C8  UK9 18 
UK9 O3  O4  O 0 1 N N N N N N -69.077 -25.653 -29.842 -4.500 -1.791 0.005  O3  UK9 19 
UK9 H1  H1  H 0 1 N N N N N N -68.034 -29.349 -24.804 1.979  -2.163 0.003  H1  UK9 20 
UK9 H3  H2  H 0 1 N N N N N N -66.103 -30.712 -21.256 6.141  -1.238 -0.007 H3  UK9 21 
UK9 H4  H3  H 0 1 N N N N N N -63.974 -30.859 -22.470 5.621  1.167  0.000  H4  UK9 22 
UK9 H8  H4  H 0 1 N N N N N N -67.244 -26.464 -31.545 -4.947 0.784  0.012  H8  UK9 23 
UK9 H9  H5  H 0 1 N N N N N N -65.428 -28.041 -31.046 -3.234 2.528  0.011  H9  UK9 24 
UK9 H6  H6  H 0 1 N N N N N N -69.482 -26.101 -27.659 -1.747 -2.897 0.878  H6  UK9 25 
UK9 H   H7  H 0 1 N N N N N N -64.191 -30.464 -27.000 1.617  2.427  -0.002 H   UK9 26 
UK9 H2  H8  H 0 1 N N N N N N -68.136 -29.964 -22.425 4.326  -2.898 0.005  H2  UK9 27 
UK9 H5  H9  H 0 1 N N N N N N -63.857 -30.244 -24.850 3.282  1.925  -0.002 H5  UK9 28 
UK9 H7  H10 H 0 1 N N N N N N -69.020 -25.377 -30.749 -4.781 -2.067 -0.878 H7  UK9 29 
# 
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 
UK9 C   O   DOUB N N 1  
UK9 C   C1  SING N N 2  
UK9 C1  C2  DOUB N N 3  
UK9 C3  C2  SING N N 4  
UK9 C3  C4  DOUB Y N 5  
UK9 C4  C5  SING Y N 6  
UK9 C5  C6  DOUB Y N 7  
UK9 C6  C7  SING Y N 8  
UK9 C7  C8  DOUB Y N 9  
UK9 C8  C3  SING Y N 10 
UK9 C2  O1  SING N N 11 
UK9 O1  C9  SING N N 12 
UK9 C9  C10 DOUB Y N 13 
UK9 O2  C10 SING N N 14 
UK9 C10 C11 SING Y N 15 
UK9 O3  C11 SING N N 16 
UK9 C11 C12 DOUB Y N 17 
UK9 C12 C13 SING Y N 18 
UK9 C13 C14 DOUB Y N 19 
UK9 C14 C   SING N N 20 
UK9 C9  C14 SING Y N 21 
UK9 C4  H1  SING N N 22 
UK9 C6  H3  SING N N 23 
UK9 C7  H4  SING N N 24 
UK9 C12 H8  SING N N 25 
UK9 C13 H9  SING N N 26 
UK9 O2  H6  SING N N 27 
UK9 C1  H   SING N N 28 
UK9 C5  H2  SING N N 29 
UK9 C8  H5  SING N N 30 
UK9 O3  H7  SING N N 31 
# 
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 
UK9 InChI            InChI                1.06  "InChI=1S/C15H10O4/c16-11-7-6-10-12(17)8-13(19-15(10)14(11)18)9-4-2-1-3-5-9/h1-8,16,18H" 
UK9 InChIKey         InChI                1.06  COCYGNDCWFKTMF-UHFFFAOYSA-N                                                              
UK9 SMILES_CANONICAL CACTVS               3.385 "Oc1ccc2C(=O)C=C(Oc2c1O)c3ccccc3"                                                        
UK9 SMILES           CACTVS               3.385 "Oc1ccc2C(=O)C=C(Oc2c1O)c3ccccc3"                                                        
UK9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C2=CC(=O)c3ccc(c(c3O2)O)O"                                                    
UK9 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C2=CC(=O)c3ccc(c(c3O2)O)O"                                                    
# 
_pdbx_chem_comp_identifier.comp_id           UK9 
_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        "7,8-bis(oxidanyl)-2-phenyl-chromen-4-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 
UK9 "Create component" 2023-09-06 PDBE 
UK9 "Initial release"  2024-06-12 RCSB 
# 
