data_9XU
#

_chem_comp.id                                   9XU
_chem_comp.name                                 "1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(phenylmethyl)quinazoline-2,4-dione"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H22 N2 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2022-03-14
_chem_comp.pdbx_modified_date                   2022-05-27
_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                       418.442
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    9XU
_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       7X64
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
9XU  C10  C1   C  0  1  N  N  N   9.358   0.401  22.258   1.884  -0.167   1.045  C10  9XU   1  
9XU  C15  C2   C  0  1  N  N  N   6.949   0.837  22.626   4.253   0.302   1.329  C15  9XU   2  
9XU  C17  C3   C  0  1  N  N  N  10.430   2.894  25.506   1.485   3.503  -1.032  C17  9XU   3  
9XU  C20  C4   C  0  1  N  N  N  17.255  -2.910  21.124  -6.127   1.280  -0.026  C20  9XU   4  
9XU  C21  C5   C  0  1  N  N  N  17.137  -3.616  22.490  -7.037   0.144  -0.511  C21  9XU   5  
9XU  C22  C6   C  0  1  N  N  N  16.191  -2.928  23.447  -6.304  -0.666  -1.579  C22  9XU   6  
9XU  C26  C7   C  0  1  Y  N  N   6.045   0.014  23.605   4.987  -0.487   0.276  C26  9XU   7  
9XU  C28  C8   C  0  1  Y  N  N   4.862  -0.305  25.775   6.444  -0.557  -1.623  C28  9XU   8  
9XU  C1   C9   C  0  1  Y  N  N  13.199   0.186  22.242  -1.790  -0.158   0.204  C1   9XU   9  
9XU  C2   C10  C  0  1  Y  N  N  13.450   1.059  23.340  -1.888   1.062  -0.479  C2   9XU  10  
9XU  C3   C11  C  0  1  Y  N  N  12.404   1.649  24.026  -0.787   1.851  -0.656  C3   9XU  11  
9XU  C4   C12  C  0  1  Y  N  N  11.061   1.386  23.623   0.446   1.448  -0.157  C4   9XU  12  
9XU  C5   C13  C  0  1  Y  N  N  10.777   0.557  22.563   0.558   0.225   0.531  C5   9XU  13  
9XU  C6   C14  C  0  1  Y  N  N  11.881  -0.060  21.827  -0.561  -0.578   0.711  C6   9XU  14  
9XU  C8   C15  C  0  1  N  N  N   8.755   1.837  24.050   2.765   1.822   0.167  C8   9XU  15  
9XU  C11  C16  C  0  1  N  N  N  11.627  -0.985  20.630  -0.448  -1.888   1.447  C11  9XU  16  
9XU  C12  C17  C  0  1  N  N  N  14.515  -0.356  21.537  -2.990  -0.999   0.386  C12  9XU  17  
9XU  C18  C18  C  0  1  N  N  N  14.969  -1.824  21.480  -4.306  -0.507  -0.047  C18  9XU  18  
9XU  C19  C19  C  0  1  N  N  N  16.407  -1.651  21.045  -4.915   0.647   0.624  C19  9XU  19  
9XU  C23  C20  C  0  1  N  N  N  14.850  -2.628  22.806  -4.965  -1.128  -1.082  C23  9XU  20  
9XU  C27  C21  C  0  1  Y  N  N   5.725   0.484  24.887   5.771   0.167  -0.656  C27  9XU  21  
9XU  C29  C22  C  0  1  Y  N  N   4.364  -1.508  25.316   6.333  -1.934  -1.657  C29  9XU  22  
9XU  C30  C23  C  0  1  Y  N  N   4.679  -1.968  23.999   5.553  -2.588  -0.722  C30  9XU  23  
9XU  C31  C24  C  0  1  Y  N  N   5.524  -1.212  23.134   4.880  -1.865   0.245  C31  9XU  24  
9XU  N7   N1   N  0  1  N  N  N  10.063   2.014  24.357   1.579   2.226  -0.320  N7   9XU  25  
9XU  N9   N2   N  0  1  N  N  N   8.410   1.033  23.019   2.925   0.666   0.830  N9   9XU  26  
9XU  O13  O1   O  0  1  N  N  N   8.872  -0.411  21.192   2.034  -1.211   1.651  O13  9XU  27  
9XU  O14  O2   O  0  1  N  N  N  14.460   0.106  20.256  -2.889  -2.099   0.895  O14  9XU  28  
9XU  O16  O3   O  0  1  N  N  N   7.916   2.406  24.719   3.734   2.537   0.002  O16  9XU  29  
9XU  O24  O4   O  0  1  N  N  N  16.464  -1.111  19.683  -4.462   1.078   1.665  O24  9XU  30  
9XU  O25  O5   O  0  1  N  N  N  14.033  -1.961  23.749  -4.389  -2.186  -1.670  O25  9XU  31  
9XU  H1   H1   H  0  1  N  N  N   6.499   1.835  22.521   4.149  -0.303   2.230  H1   9XU  32  
9XU  H2   H2   H  0  1  N  N  N   6.935   0.324  21.653   4.814   1.207   1.563  H2   9XU  33  
9XU  H3   H3   H  0  1  N  N  N   9.516   3.301  25.963   1.260   4.299  -0.322  H3   9XU  34  
9XU  H4   H4   H  0  1  N  N  N  10.985   2.308  26.254   2.434   3.714  -1.526  H4   9XU  35  
9XU  H5   H5   H  0  1  N  N  N  11.060   3.721  25.147   0.692   3.446  -1.777  H5   9XU  36  
9XU  H6   H6   H  0  1  N  N  N  16.928  -3.606  20.338  -5.816   1.893  -0.872  H6   9XU  37  
9XU  H7   H7   H  0  1  N  N  N  18.308  -2.638  20.957  -6.658   1.895   0.701  H7   9XU  38  
9XU  H8   H8   H  0  1  N  N  N  16.776  -4.641  22.321  -7.290  -0.503   0.328  H8   9XU  39  
9XU  H9   H9   H  0  1  N  N  N  18.135  -3.650  22.951  -7.949   0.564  -0.936  H9   9XU  40  
9XU  H10  H10  H  0  1  N  N  N  16.030  -3.581  24.317  -6.906  -1.536  -1.844  H10  9XU  41  
9XU  H11  H11  H  0  1  N  N  N  16.646  -1.982  23.777  -6.162  -0.046  -2.464  H11  9XU  42  
9XU  H12  H12  H  0  1  N  N  N   4.622   0.048  26.767   7.056  -0.046  -2.351  H12  9XU  43  
9XU  H13  H13  H  0  1  N  N  N  14.468   1.262  23.640  -2.843   1.381  -0.869  H13  9XU  44  
9XU  H14  H14  H  0  1  N  N  N  12.603   2.304  24.861  -0.875   2.789  -1.184  H14  9XU  45  
9XU  H15  H15  H  0  1  N  N  N  11.525  -2.022  20.982  -0.283  -2.694   0.732  H15  9XU  46  
9XU  H16  H16  H  0  1  N  N  N  10.702  -0.679  20.120   0.390  -1.843   2.143  H16  9XU  47  
9XU  H17  H17  H  0  1  N  N  N  12.472  -0.917  19.929  -1.369  -2.075   2.000  H17  9XU  48  
9XU  H22  H22  H  0  1  N  N  N   6.116   1.433  25.223   5.857   1.243  -0.629  H22  9XU  49  
9XU  H23  H23  H  0  1  N  N  N   3.732  -2.106  25.956   6.859  -2.499  -2.413  H23  9XU  50  
9XU  H24  H24  H  0  1  N  N  N   4.269  -2.905  23.653   5.467  -3.664  -0.749  H24  9XU  51  
9XU  H25  H25  H  0  1  N  N  N   5.760  -1.568  22.142   4.271  -2.376   0.976  H25  9XU  52  
9XU  H28  H28  H  0  1  N  N  N  13.981  -2.477  24.545  -3.519  -2.451  -1.342  H28  9XU  53  
#   #
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
9XU  O24  C19  DOUB  N  N   1  
9XU  O14  C12  DOUB  N  N   2  
9XU  C11  C6   SING  N  N   3  
9XU  C19  C20  SING  N  N   4  
9XU  C19  C18  SING  N  N   5  
9XU  C20  C21  SING  N  N   6  
9XU  O13  C10  DOUB  N  N   7  
9XU  C18  C12  SING  N  N   8  
9XU  C18  C23  DOUB  N  N   9  
9XU  C12  C1   SING  N  N  10  
9XU  C6   C1   DOUB  Y  N  11  
9XU  C6   C5   SING  Y  N  12  
9XU  C1   C2   SING  Y  N  13  
9XU  C10  C5   SING  N  N  14  
9XU  C10  N9   SING  N  N  15  
9XU  C21  C22  SING  N  N  16  
9XU  C5   C4   DOUB  Y  N  17  
9XU  C15  N9   SING  N  N  18  
9XU  C15  C26  SING  N  N  19  
9XU  C23  C22  SING  N  N  20  
9XU  C23  O25  SING  N  N  21  
9XU  N9   C8   SING  N  N  22  
9XU  C31  C26  DOUB  Y  N  23  
9XU  C31  C30  SING  Y  N  24  
9XU  C2   C3   DOUB  Y  N  25  
9XU  C26  C27  SING  Y  N  26  
9XU  C4   C3   SING  Y  N  27  
9XU  C4   N7   SING  N  N  28  
9XU  C30  C29  DOUB  Y  N  29  
9XU  C8   N7   SING  N  N  30  
9XU  C8   O16  DOUB  N  N  31  
9XU  N7   C17  SING  N  N  32  
9XU  C27  C28  DOUB  Y  N  33  
9XU  C29  C28  SING  Y  N  34  
9XU  C15  H1   SING  N  N  35  
9XU  C15  H2   SING  N  N  36  
9XU  C17  H3   SING  N  N  37  
9XU  C17  H4   SING  N  N  38  
9XU  C17  H5   SING  N  N  39  
9XU  C20  H6   SING  N  N  40  
9XU  C20  H7   SING  N  N  41  
9XU  C21  H8   SING  N  N  42  
9XU  C21  H9   SING  N  N  43  
9XU  C22  H10  SING  N  N  44  
9XU  C22  H11  SING  N  N  45  
9XU  C28  H12  SING  N  N  46  
9XU  C2   H13  SING  N  N  47  
9XU  C3   H14  SING  N  N  48  
9XU  C11  H15  SING  N  N  49  
9XU  C11  H16  SING  N  N  50  
9XU  C11  H17  SING  N  N  51  
9XU  C27  H22  SING  N  N  52  
9XU  C29  H23  SING  N  N  53  
9XU  C30  H24  SING  N  N  54  
9XU  C31  H25  SING  N  N  55  
9XU  O25  H28  SING  N  N  56  
#   #
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
9XU  InChI             InChI                 1.03   "InChI=1S/C24H22N2O5/c1-14-16(22(29)21-18(27)9-6-10-19(21)28)11-12-17-20(14)23(30)26(24(31)25(17)2)13-15-7-4-3-5-8-15/h3-5,7-8,11-12,27H,6,9-10,13H2,1-2H3"  
9XU  InChIKey          InChI                 1.03   WOMKWUPMJGUMOM-UHFFFAOYSA-N  
9XU  SMILES_CANONICAL  CACTVS                3.385  "CN1C(=O)N(Cc2ccccc2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O"  
9XU  SMILES            CACTVS                3.385  "CN1C(=O)N(Cc2ccccc2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O"  
9XU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(ccc2c1C(=O)N(C(=O)N2C)Cc3ccccc3)C(=O)C4=C(CCCC4=O)O"  
9XU  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(ccc2c1C(=O)N(C(=O)N2C)Cc3ccccc3)C(=O)C4=C(CCCC4=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          9XU
_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       "1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(phenylmethyl)quinazoline-2,4-dione"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
9XU  "Create component"  2022-03-14  PDBJ  
9XU  "Initial release"   2022-06-01  RCSB  
##
