data_9US
#

_chem_comp.id                                   9US
_chem_comp.name                                 "1,5-dimethyl-3-naphthalen-1-yl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 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                       454.474
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    9US
_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       7X5W
_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
9US  C10  C1   C  0  1  N  N  N  -1.571  -3.080  83.869   1.440  -0.449  -0.535  C10  9US   1  
9US  C15  C2   C  0  1  Y  N  N  -3.875  -2.869  84.557   3.770  -0.038  -0.732  C15  9US   2  
9US  C17  C3   C  0  1  N  N  N  -0.356  -0.660  87.032   0.855   3.741  -0.328  C17  9US   3  
9US  C20  C4   C  0  1  N  N  N   6.311  -5.711  82.545  -7.160  -0.003  -0.633  C20  9US   4  
9US  C21  C5   C  0  1  N  N  N   6.196  -6.010  84.037  -7.495   0.126   0.851  C21  9US   5  
9US  C22  C6   C  0  1  N  N  N   4.790  -6.447  84.427  -6.382   0.914   1.555  C22  9US   6  
9US  C26  C7   C  0  1  Y  N  N  -4.625  -3.776  85.263   4.546  -0.323   0.411  C26  9US   7  
9US  C28  C8   C  0  1  Y  N  N  -6.590  -3.094  84.032   6.386  -0.982  -1.046  C28  9US   8  
9US  C01  C9   C  0  1  Y  N  N   2.111  -2.898  83.383  -2.305  -0.215  -0.188  C01  9US   9  
9US  C02  C10  C  0  1  Y  N  N   2.454  -2.090  84.439  -2.464   1.175  -0.122  C02  9US  10  
9US  C03  C11  C  0  1  Y  N  N   1.474  -1.633  85.284  -1.381   2.004  -0.190  C03  9US  11  
9US  C04  C12  C  0  1  Y  N  N   0.141  -1.980  85.071  -0.104   1.473  -0.324  C04  9US  12  
9US  C05  C13  C  0  1  Y  N  N  -0.228  -2.787  84.016   0.070   0.077  -0.392  C05  9US  13  
9US  C06  C14  C  0  1  Y  N  N   0.792  -3.253  83.154  -1.031  -0.767  -0.324  C06  9US  14  
9US  C08  C15  C  0  1  N  N  N  -2.062  -1.810  85.758   2.241   1.757  -0.526  C08  9US  15  
9US  C11  C16  C  0  1  N  N  N   0.548  -4.152  81.925  -0.852  -2.261  -0.395  C11  9US  16  
9US  C12  C17  C  0  1  N  N  N   3.212  -3.363  82.436  -3.487  -1.097  -0.114  C12  9US  17  
9US  C18  C18  C  0  1  N  N  N   4.150  -4.505  82.783  -4.817  -0.524   0.143  C18  9US  18  
9US  C19  C19  C  0  1  N  N  N   5.232  -4.759  82.056  -5.788  -0.580  -0.829  C19  9US  19  
9US  C23  C20  C  0  1  N  N  N   3.754  -5.464  83.904  -5.107   0.105   1.436  C23  9US  20  
9US  C27  C21  C  0  1  Y  N  N  -5.983  -3.886  84.989   5.870  -0.801   0.249  C27  9US  21  
9US  C29  C22  C  0  1  Y  N  N  -5.846  -2.157  83.344   5.612  -0.703  -2.131  C29  9US  22  
9US  C30  C23  C  0  1  Y  N  N  -4.491  -2.059  83.610   4.311  -0.234  -1.984  C30  9US  23  
9US  C31  C24  C  0  1  Y  N  N  -4.030  -4.578  86.215   4.031  -0.144   1.705  C31  9US  24  
9US  C32  C25  C  0  1  Y  N  N  -4.801  -5.491  86.907   4.809  -0.430   2.785  C32  9US  25  
9US  C33  C26  C  0  1  Y  N  N  -6.152  -5.604  86.635   6.112  -0.900   2.626  C33  9US  26  
9US  C34  C27  C  0  1  Y  N  N  -6.748  -4.804  85.679   6.644  -1.085   1.387  C34  9US  27  
9US  N07  N1   N  0  1  N  N  N  -0.759  -1.510  85.917   1.013   2.286  -0.395  N07  9US  28  
9US  N09  N2   N  0  1  N  N  N  -2.456  -2.614  84.738   2.460   0.434  -0.595  N09  9US  29  
9US  O13  O1   O  0  1  N  N  N  -2.017  -3.774  83.009   1.646  -1.646  -0.594  O13  9US  30  
9US  O14  O2   O  0  1  N  N  N   3.340  -2.771  81.402  -3.360  -2.297  -0.265  O14  9US  31  
9US  O16  O3   O  0  1  N  N  N  -2.852  -1.379  86.533   3.195   2.508  -0.585  O16  9US  32  
9US  O24  O4   O  0  1  N  N  N   5.494  -4.079  80.863  -5.498  -1.172  -1.997  O24  9US  33  
9US  O25  O5   O  0  1  N  N  N   2.656  -5.458  84.353  -4.351  -0.018   2.378  O25  9US  34  
9US  H1   H1   H  0  1  N  N  N  -1.244  -0.374  87.616   0.907   4.065   0.712  H1   9US  35  
9US  H2   H2   H  0  1  N  N  N   0.345  -1.210  87.677   1.651   4.220  -0.898  H2   9US  36  
9US  H3   H3   H  0  1  N  N  N   0.134   0.245  86.644  -0.111   4.021  -0.747  H3   9US  37  
9US  H4   H4   H  0  1  N  N  N   6.226  -6.656  81.989  -7.893  -0.654  -1.110  H4   9US  38  
9US  H5   H5   H  0  1  N  N  N   7.295  -5.259  82.351  -7.202   0.983  -1.097  H5   9US  39  
9US  H6   H6   H  0  1  N  N  N   6.901  -6.814  84.293  -8.442   0.654   0.966  H6   9US  40  
9US  H7   H7   H  0  1  N  N  N   6.455  -5.102  84.602  -7.575  -0.866   1.295  H7   9US  41  
9US  H8   H8   H  0  1  N  N  N   4.719  -6.496  85.524  -6.252   1.883   1.072  H8   9US  42  
9US  H9   H9   H  0  1  N  N  N   4.590  -7.442  84.001  -6.635   1.055   2.606  H9   9US  43  
9US  H10  H10  H  0  1  N  N  N  -7.643  -3.208  83.823   7.394  -1.345  -1.180  H10  9US  44  
9US  H11  H11  H  0  1  N  N  N   3.486  -1.817  84.603  -3.454   1.596  -0.017  H11  9US  45  
9US  H12  H12  H  0  1  N  N  N   1.737  -1.001  86.119  -1.516   3.075  -0.138  H12  9US  46  
9US  H13  H13  H  0  1  N  N  N   0.611  -5.209  82.225  -0.966  -2.592  -1.427  H13  9US  47  
9US  H14  H14  H  0  1  N  N  N  -0.451  -3.947  81.513   0.143  -2.526  -0.036  H14  9US  48  
9US  H15  H15  H  0  1  N  N  N   1.310  -3.942  81.160  -1.604  -2.747   0.227  H15  9US  49  
9US  H18  H18  H  0  1  N  N  N  -6.312  -1.513  82.613   6.016  -0.849  -3.122  H18  9US  50  
9US  H19  H19  H  0  1  N  N  N  -3.898  -1.336  83.069   3.718  -0.020  -2.861  H19  9US  51  
9US  H20  H20  H  0  1  N  N  N  -2.972  -4.493  86.417   3.024   0.219   1.842  H20  9US  52  
9US  H21  H21  H  0  1  N  N  N  -4.348  -6.117  87.661   4.411  -0.291   3.779  H21  9US  53  
9US  H22  H22  H  0  1  N  N  N  -6.747  -6.325  87.175   6.708  -1.119   3.500  H22  9US  54  
9US  H23  H23  H  0  1  N  N  N  -7.804  -4.896  85.473   7.655  -1.450   1.280  H23  9US  55  
9US  H24  H24  H  0  1  N  N  N   4.817  -3.430  80.713  -4.602  -1.518  -2.102  H24  9US  56  
#   #
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
9US  O24  C19  SING  N  N   1  
9US  O14  C12  DOUB  N  N   2  
9US  C11  C06  SING  N  N   3  
9US  C19  C20  SING  N  N   4  
9US  C19  C18  DOUB  N  N   5  
9US  C12  C18  SING  N  N   6  
9US  C12  C01  SING  N  N   7  
9US  C20  C21  SING  N  N   8  
9US  C18  C23  SING  N  N   9  
9US  O13  C10  DOUB  N  N  10  
9US  C06  C01  DOUB  Y  N  11  
9US  C06  C05  SING  Y  N  12  
9US  C29  C30  DOUB  Y  N  13  
9US  C29  C28  SING  Y  N  14  
9US  C01  C02  SING  Y  N  15  
9US  C30  C15  SING  Y  N  16  
9US  C10  C05  SING  N  N  17  
9US  C10  N09  SING  N  N  18  
9US  C23  O25  DOUB  N  N  19  
9US  C23  C22  SING  N  N  20  
9US  C05  C04  DOUB  Y  N  21  
9US  C28  C27  DOUB  Y  N  22  
9US  C21  C22  SING  N  N  23  
9US  C02  C03  DOUB  Y  N  24  
9US  C15  N09  SING  N  N  25  
9US  C15  C26  DOUB  Y  N  26  
9US  N09  C08  SING  N  N  27  
9US  C27  C26  SING  Y  N  28  
9US  C27  C34  SING  Y  N  29  
9US  C04  C03  SING  Y  N  30  
9US  C04  N07  SING  N  N  31  
9US  C26  C31  SING  Y  N  32  
9US  C34  C33  DOUB  Y  N  33  
9US  C08  N07  SING  N  N  34  
9US  C08  O16  DOUB  N  N  35  
9US  N07  C17  SING  N  N  36  
9US  C31  C32  DOUB  Y  N  37  
9US  C33  C32  SING  Y  N  38  
9US  C17  H1   SING  N  N  39  
9US  C17  H2   SING  N  N  40  
9US  C17  H3   SING  N  N  41  
9US  C20  H4   SING  N  N  42  
9US  C20  H5   SING  N  N  43  
9US  C21  H6   SING  N  N  44  
9US  C21  H7   SING  N  N  45  
9US  C22  H8   SING  N  N  46  
9US  C22  H9   SING  N  N  47  
9US  C28  H10  SING  N  N  48  
9US  C02  H11  SING  N  N  49  
9US  C03  H12  SING  N  N  50  
9US  C11  H13  SING  N  N  51  
9US  C11  H14  SING  N  N  52  
9US  C11  H15  SING  N  N  53  
9US  C29  H18  SING  N  N  54  
9US  C30  H19  SING  N  N  55  
9US  C31  H20  SING  N  N  56  
9US  C32  H21  SING  N  N  57  
9US  C33  H22  SING  N  N  58  
9US  C34  H23  SING  N  N  59  
9US  O24  H24  SING  N  N  60  
#   #
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
9US  InChI             InChI                 1.03   "InChI=1S/C27H22N2O5/c1-15-17(25(32)24-21(30)11-6-12-22(24)31)13-14-20-23(15)26(33)29(27(34)28(20)2)19-10-5-8-16-7-3-4-9-18(16)19/h3-5,7-10,13-14,30H,6,11-12H2,1-2H3"  
9US  InChIKey          InChI                 1.03   PDXPJCZVXMZTSY-UHFFFAOYSA-N  
9US  SMILES_CANONICAL  CACTVS                3.385  "CN1C(=O)N(C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O)c4cccc5ccccc45"  
9US  SMILES            CACTVS                3.385  "CN1C(=O)N(C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O)c4cccc5ccccc45"  
9US  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(ccc2c1C(=O)N(C(=O)N2C)c3cccc4c3cccc4)C(=O)C5=C(CCCC5=O)O"  
9US  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(ccc2c1C(=O)N(C(=O)N2C)c3cccc4c3cccc4)C(=O)C5=C(CCCC5=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          9US
_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-3-naphthalen-1-yl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-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
9US  "Create component"  2022-03-14  PDBJ  
9US  "Initial release"   2022-06-01  RCSB  
##
