data_O9T
#

_chem_comp.id                                   O9T
_chem_comp.name                                 "2-(4-methylphenyl)-5,7-bis(oxidanyl)chromen-4-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H12 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-02-25
_chem_comp.pdbx_modified_date                   2020-08-14
_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                       268.264
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    O9T
_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       6Y5C
_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.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
O9T  C4   C1   C  0  1  Y  N  N  37.525  36.725  33.550   3.365   0.725   0.016  C4   O9T   1  
O9T  C5   C2   C  0  1  Y  N  N  37.568  36.094  32.280   1.971   0.589   0.012  C5   O9T   2  
O9T  C6   C3   C  0  1  Y  N  N  38.420  36.646  31.318   1.384  -0.688   0.011  C6   O9T   3  
O9T  C7   C4   C  0  1  N  N  N  36.774  34.914  31.946   1.088   1.768   0.009  C7   O9T   4  
O9T  C8   C5   C  0  1  N  N  N  36.956  34.413  30.613  -0.309   1.535   0.006  C8   O9T   5  
O9T  C10  C6   C  0  1  Y  N  N  38.030  34.490  28.372  -2.236   0.036   0.002  C10  O9T   6  
O9T  C13  C7   C  0  1  Y  N  N  38.536  33.493  25.793  -4.973  -0.381  -0.004  C13  O9T   7  
O9T  C15  C8   C  0  1  Y  N  N  37.876  33.132  28.085  -2.747  -1.263   0.002  C15  O9T   8  
O9T  C1   C9   C  0  1  Y  N  N  39.208  37.760  31.547   2.197  -1.811   0.014  C1   O9T   9  
O9T  C2   C10  C  0  1  Y  N  N  39.139  38.344  32.806   3.576  -1.669   0.017  C2   O9T  10  
O9T  C3   C11  C  0  1  Y  N  N  38.306  37.827  33.812   4.159  -0.407   0.019  C3   O9T  11  
O9T  C9   C12  C  0  1  N  N  N  37.792  34.994  29.733  -0.775   0.258   0.005  C9   O9T  12  
O9T  O1   O1   O  0  1  N  N  N  38.527  36.094  30.059   0.040  -0.808   0.008  O1   O9T  13  
O9T  O2   O2   O  0  1  N  N  N  39.895  39.433  33.076   4.365  -2.774   0.020  O2   O9T  14  
O9T  O3   O3   O  0  1  N  N  N  36.731  36.230  34.527   3.932   1.958   0.011  O3   O9T  15  
O9T  O4   O4   O  0  1  N  N  N  35.996  34.367  32.755   1.542   2.900   0.010  O4   O9T  16  
O9T  C11  C13  C  0  1  Y  N  N  38.464  35.338  27.350  -3.111   1.124  -0.007  C11  O9T  17  
O9T  C12  C14  C  0  1  Y  N  N  38.703  34.839  26.081  -4.473   0.909  -0.010  C12  O9T  18  
O9T  C14  C15  C  0  1  Y  N  N  38.116  32.652  26.810  -4.112  -1.464  -0.001  C14  O9T  19  
O9T  C16  C16  C  0  1  N  N  N  38.799  32.959  24.413  -6.463  -0.608  -0.008  C16  O9T  20  
O9T  H1   H1   H  0  1  N  N  N  36.402  33.538  30.305  -0.999   2.366   0.004  H1   O9T  21  
O9T  H2   H2   H  0  1  N  N  N  37.567  32.451  28.864  -2.076  -2.109   0.004  H2   O9T  22  
O9T  H3   H3   H  0  1  N  N  N  39.852  38.160  30.777   1.755  -2.796   0.013  H3   O9T  23  
O9T  H4   H4   H  0  1  N  N  N  38.279  38.292  34.786   5.235  -0.310   0.018  H4   O9T  24  
O9T  H5   H5   H  0  1  N  N  N  39.739  39.714  33.970   4.596  -3.094  -0.863  H5   O9T  25  
O9T  H6   H6   H  0  1  N  N  N  36.265  35.468  34.202   4.095   2.312  -0.873  H6   O9T  26  
O9T  H7   H7   H  0  1  N  N  N  38.614  36.388  27.551  -2.722   2.132  -0.012  H7   O9T  27  
O9T  H8   H8   H  0  1  N  N  N  39.026  35.511  25.300  -5.151   1.750  -0.013  H8   O9T  28  
O9T  H9   H9   H  0  1  N  N  N  37.973  31.602  26.604  -4.509  -2.468   0.003  H9   O9T  29  
O9T  H10  H10  H  0  1  N  N  N  39.851  32.649  24.334  -6.819  -0.669  -1.036  H10  O9T  30  
O9T  H11  H11  H  0  1  N  N  N  38.147  32.093  24.224  -6.690  -1.540   0.511  H11  O9T  31  
O9T  H12  H12  H  0  1  N  N  N  38.591  33.744  23.671  -6.958   0.220   0.500  H12  O9T  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
O9T  C16  C13  SING  N  N   1  
O9T  C13  C12  DOUB  Y  N   2  
O9T  C13  C14  SING  Y  N   3  
O9T  C12  C11  SING  Y  N   4  
O9T  C14  C15  DOUB  Y  N   5  
O9T  C11  C10  DOUB  Y  N   6  
O9T  C15  C10  SING  Y  N   7  
O9T  C10  C9   SING  N  N   8  
O9T  C9   O1   SING  N  N   9  
O9T  C9   C8   DOUB  N  N  10  
O9T  O1   C6   SING  N  N  11  
O9T  C8   C7   SING  N  N  12  
O9T  C6   C1   DOUB  Y  N  13  
O9T  C6   C5   SING  Y  N  14  
O9T  C1   C2   SING  Y  N  15  
O9T  C7   C5   SING  N  N  16  
O9T  C7   O4   DOUB  N  N  17  
O9T  C5   C4   DOUB  Y  N  18  
O9T  C2   O2   SING  N  N  19  
O9T  C2   C3   DOUB  Y  N  20  
O9T  C4   C3   SING  Y  N  21  
O9T  C4   O3   SING  N  N  22  
O9T  C8   H1   SING  N  N  23  
O9T  C15  H2   SING  N  N  24  
O9T  C1   H3   SING  N  N  25  
O9T  C3   H4   SING  N  N  26  
O9T  O2   H5   SING  N  N  27  
O9T  O3   H6   SING  N  N  28  
O9T  C11  H7   SING  N  N  29  
O9T  C12  H8   SING  N  N  30  
O9T  C14  H9   SING  N  N  31  
O9T  C16  H10  SING  N  N  32  
O9T  C16  H11  SING  N  N  33  
O9T  C16  H12  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
O9T  InChI             InChI                 1.03   "InChI=1S/C16H12O4/c1-9-2-4-10(5-3-9)14-8-13(19)16-12(18)6-11(17)7-15(16)20-14/h2-8,17-18H,1H3"  
O9T  InChIKey          InChI                 1.03   PXFZXOXUQVAZOV-UHFFFAOYSA-N  
O9T  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2"  
O9T  SMILES            CACTVS                3.385  "Cc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2"  
O9T  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)C2=CC(=O)c3c(cc(cc3O2)O)O"  
O9T  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)C2=CC(=O)c3c(cc(cc3O2)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          O9T
_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-(4-methylphenyl)-5,7-bis(oxidanyl)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
O9T  "Create component"  2020-02-25  PDBE  
O9T  "Initial release"   2020-08-19  RCSB  
##
