data_9ZU
#

_chem_comp.id                                   9ZU
_chem_comp.name                                 "5-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-2-(trifluoromethyl)quinazolin-4-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H17 F3 N2 O4"
_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                       442.387
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    9ZU
_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       7X6M
_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
9ZU  C1   C1   C  0  1  N  N  N   6.429  -5.647  81.887   6.894  -0.349  -1.050  C1   9ZU   1  
9ZU  C2   C2   C  0  1  N  N  N   6.387  -5.831  83.400   7.352  -0.728   0.357  C2   9ZU   2  
9ZU  C3   C3   C  0  1  N  N  N   5.009  -6.323  83.863   6.224  -1.489   1.068  C3   9ZU   3  
9ZU  C4   C4   C  0  1  N  N  N   3.791  -5.686  83.165   5.050  -0.542   1.201  C4   9ZU   4  
9ZU  C5   C5   C  0  1  N  N  N   4.051  -4.704  81.983   4.716   0.296   0.044  C5   9ZU   5  
9ZU  C6   C6   C  0  1  N  N  N   5.504  -4.484  81.554   5.589   0.390  -1.013  C6   9ZU   6  
9ZU  C9   C7   C  0  1  N  N  N   3.610  -3.235  82.124   3.445   1.037   0.016  C9   9ZU   7  
9ZU  C10  C8   C  0  1  Y  N  N   2.436  -2.765  82.977   2.165   0.304  -0.055  C10  9ZU   8  
9ZU  C11  C9   C  0  1  Y  N  N   2.852  -1.872  83.961   2.165  -1.088  -0.228  C11  9ZU   9  
9ZU  C12  C10  C  0  1  Y  N  N   1.940  -1.293  84.834   0.995  -1.782  -0.297  C12  9ZU  10  
9ZU  C13  C11  C  0  1  Y  N  N   0.561  -1.626  84.696  -0.226  -1.108  -0.194  C13  9ZU  11  
9ZU  C14  C12  C  0  1  Y  N  N   0.112  -2.491  83.737  -0.236   0.296  -0.018  C14  9ZU  12  
9ZU  C15  C13  C  0  1  Y  N  N   1.063  -3.086  82.818   0.961   0.998   0.057  C15  9ZU  13  
9ZU  C16  C14  C  0  1  N  N  N  -1.326  -2.709  83.742  -1.539   0.971   0.086  C16  9ZU  14  
9ZU  C19  C15  C  0  1  N  N  N  -1.592  -1.265  85.556  -2.543  -1.146  -0.163  C19  9ZU  15  
9ZU  C22  C16  C  0  1  Y  N  N  -3.527  -2.397  84.551  -3.914   0.791   0.100  C22  9ZU  16  
9ZU  C23  C17  C  0  1  Y  N  N  -4.369  -1.625  83.765  -4.537   0.908   1.335  C23  9ZU  17  
9ZU  C24  C18  C  0  1  Y  N  N  -5.714  -1.944  83.690  -5.786   1.492   1.424  C24  9ZU  18  
9ZU  C25  C19  C  0  1  Y  N  N  -6.212  -3.036  84.384  -6.414   1.961   0.285  C25  9ZU  19  
9ZU  C26  C20  C  0  1  Y  N  N  -5.367  -3.816  85.162  -5.796   1.845  -0.947  C26  9ZU  20  
9ZU  C27  C21  C  0  1  Y  N  N  -4.024  -3.496  85.241  -4.545   1.267  -1.042  C27  9ZU  21  
9ZU  C28  C22  C  0  1  N  N  N   0.615  -4.067  81.719   0.958   2.492   0.250  C28  9ZU  22  
9ZU  C29  C23  C  0  1  N  N  N  -2.453  -0.513  86.580  -3.812  -1.956  -0.246  C29  9ZU  23  
9ZU  F30  F1   F  0  1  N  N  N  -3.103  -1.335  87.432  -4.566  -1.531  -1.344  F30  9ZU  24  
9ZU  F31  F2   F  0  1  N  N  N  -1.661   0.325  87.292  -3.491  -3.309  -0.396  F31  9ZU  25  
9ZU  F32  F3   F  0  1  N  N  N  -3.328   0.270  85.881  -4.554  -1.780   0.927  F32  9ZU  26  
9ZU  N17  N1   N  0  1  N  N  N  -0.297  -1.035  85.583  -1.407  -1.768  -0.259  N17  9ZU  27  
9ZU  N18  N2   N  0  1  N  N  N  -2.098  -2.089  84.635  -2.648   0.199   0.006  N18  9ZU  28  
9ZU  O7   O1   O  0  1  N  N  N   5.572  -4.117  80.183   5.262   1.173  -2.052  O7   9ZU  29  
9ZU  O8   O2   O  0  1  N  N  N   2.922  -5.164  84.151   4.407  -0.479   2.228  O8   9ZU  30  
9ZU  O20  O3   O  0  1  N  N  N  -1.992  -3.557  82.849  -1.617   2.176   0.238  O20  9ZU  31  
9ZU  O21  O4   O  0  1  N  N  N   3.519  -2.655  80.845   3.449   2.253   0.051  O21  9ZU  32  
9ZU  H1   H1   H  0  1  N  N  N   6.081  -6.562  81.385   7.651   0.283  -1.514  H1   9ZU  33  
9ZU  H2   H2   H  0  1  N  N  N   7.455  -5.419  81.563   6.774  -1.256  -1.643  H2   9ZU  34  
9ZU  H3   H3   H  0  1  N  N  N   7.148  -6.569  83.693   8.236  -1.363   0.294  H3   9ZU  35  
9ZU  H4   H4   H  0  1  N  N  N   6.605  -4.868  83.884   7.591   0.175   0.918  H4   9ZU  36  
9ZU  H5   H5   H  0  1  N  N  N   4.924  -6.118  84.940   5.934  -2.358   0.477  H5   9ZU  37  
9ZU  H6   H6   H  0  1  N  N  N   4.965  -7.409  83.691   6.558  -1.808   2.055  H6   9ZU  38  
9ZU  H11  H11  H  0  1  N  N  N   3.900  -1.626  84.047   3.104  -1.615  -0.309  H11  9ZU  39  
9ZU  H12  H12  H  0  1  N  N  N   2.268  -0.606  85.600   1.010  -2.854  -0.431  H12  9ZU  40  
9ZU  H13  H13  H  0  1  N  N  N  -3.978  -0.781  83.215  -4.047   0.542   2.225  H13  9ZU  41  
9ZU  H14  H14  H  0  1  N  N  N  -6.378  -1.340  83.089  -6.271   1.584   2.384  H14  9ZU  42  
9ZU  H15  H15  H  0  1  N  N  N  -7.262  -3.281  84.319  -7.391   2.417   0.357  H15  9ZU  43  
9ZU  H16  H16  H  0  1  N  N  N  -5.756  -4.667  85.702  -6.290   2.211  -1.835  H16  9ZU  44  
9ZU  H17  H17  H  0  1  N  N  N  -3.360  -4.101  85.840  -4.061   1.181  -2.003  H17  9ZU  45  
9ZU  H18  H18  H  0  1  N  N  N   0.629  -5.093  82.115   0.982   2.984  -0.723  H18  9ZU  46  
9ZU  H19  H19  H  0  1  N  N  N  -0.405  -3.813  81.395   0.056   2.787   0.784  H19  9ZU  47  
9ZU  H20  H20  H  0  1  N  N  N   1.301  -3.995  80.862   1.835   2.786   0.827  H20  9ZU  48  
9ZU  H21  H21  H  0  1  N  N  N   4.881  -3.496  79.986   4.452   1.695  -1.970  H21  9ZU  49  
#   #
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
9ZU  O7   C6   SING  N  N   1  
9ZU  O21  C9   DOUB  N  N   2  
9ZU  C6   C1   SING  N  N   3  
9ZU  C6   C5   DOUB  N  N   4  
9ZU  C28  C15  SING  N  N   5  
9ZU  C1   C2   SING  N  N   6  
9ZU  C5   C9   SING  N  N   7  
9ZU  C5   C4   SING  N  N   8  
9ZU  C9   C10  SING  N  N   9  
9ZU  C15  C10  DOUB  Y  N  10  
9ZU  C15  C14  SING  Y  N  11  
9ZU  O20  C16  DOUB  N  N  12  
9ZU  C10  C11  SING  Y  N  13  
9ZU  C4   C3   SING  N  N  14  
9ZU  C4   O8   DOUB  N  N  15  
9ZU  C2   C3   SING  N  N  16  
9ZU  C24  C23  DOUB  Y  N  17  
9ZU  C24  C25  SING  Y  N  18  
9ZU  C14  C16  SING  N  N  19  
9ZU  C14  C13  DOUB  Y  N  20  
9ZU  C16  N18  SING  N  N  21  
9ZU  C23  C22  SING  Y  N  22  
9ZU  C11  C12  DOUB  Y  N  23  
9ZU  C25  C26  DOUB  Y  N  24  
9ZU  C22  N18  SING  N  N  25  
9ZU  C22  C27  DOUB  Y  N  26  
9ZU  N18  C19  SING  N  N  27  
9ZU  C13  C12  SING  Y  N  28  
9ZU  C13  N17  SING  N  N  29  
9ZU  C26  C27  SING  Y  N  30  
9ZU  C19  N17  DOUB  N  N  31  
9ZU  C19  C29  SING  N  N  32  
9ZU  F32  C29  SING  N  N  33  
9ZU  C29  F31  SING  N  N  34  
9ZU  C29  F30  SING  N  N  35  
9ZU  C1   H1   SING  N  N  36  
9ZU  C1   H2   SING  N  N  37  
9ZU  C2   H3   SING  N  N  38  
9ZU  C2   H4   SING  N  N  39  
9ZU  C3   H5   SING  N  N  40  
9ZU  C3   H6   SING  N  N  41  
9ZU  C11  H11  SING  N  N  42  
9ZU  C12  H12  SING  N  N  43  
9ZU  C23  H13  SING  N  N  44  
9ZU  C24  H14  SING  N  N  45  
9ZU  C25  H15  SING  N  N  46  
9ZU  C26  H16  SING  N  N  47  
9ZU  C27  H17  SING  N  N  48  
9ZU  C28  H18  SING  N  N  49  
9ZU  C28  H19  SING  N  N  50  
9ZU  C28  H20  SING  N  N  51  
9ZU  O7   H21  SING  N  N  52  
#   #
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
9ZU  InChI             InChI                 1.03   "InChI=1S/C23H17F3N2O4/c1-12-14(20(31)19-16(29)8-5-9-17(19)30)10-11-15-18(12)21(32)28(13-6-3-2-4-7-13)22(27-15)23(24,25)26/h2-4,6-7,10-11,29H,5,8-9H2,1H3"  
9ZU  InChIKey          InChI                 1.03   GGGBHWJELOCVAB-UHFFFAOYSA-N  
9ZU  SMILES_CANONICAL  CACTVS                3.385  "Cc1c(ccc2N=C(N(C(=O)c12)c3ccccc3)C(F)(F)F)C(=O)C4=C(O)CCCC4=O"  
9ZU  SMILES            CACTVS                3.385  "Cc1c(ccc2N=C(N(C(=O)c12)c3ccccc3)C(F)(F)F)C(=O)C4=C(O)CCCC4=O"  
9ZU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(ccc2c1C(=O)N(C(=N2)C(F)(F)F)c3ccccc3)C(=O)C4=C(CCCC4=O)O"  
9ZU  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(ccc2c1C(=O)N(C(=N2)C(F)(F)F)c3ccccc3)C(=O)C4=C(CCCC4=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          9ZU
_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       "5-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-2-(trifluoromethyl)quinazolin-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
9ZU  "Create component"  2022-03-14  PDBJ  
9ZU  "Initial release"   2022-06-01  RCSB  
##
