data_9ZO
#

_chem_comp.id                                   9ZO
_chem_comp.name                                 "1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(4-phenylbutyl)quinazoline-2,4-dione"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H28 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                       460.522
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    9ZO
_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       7X69
_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
9ZO  C10  C1   C  0  1  Y  N  N   2.629  -2.779  82.530  -3.031   0.247  -0.105  C10  9ZO   1  
9ZO  C13  C2   C  0  1  Y  N  N   0.660  -1.685  84.115  -1.030  -1.660   0.151  C13  9ZO   2  
9ZO  C15  C3   C  0  1  Y  N  N   1.290  -3.112  82.300  -1.730   0.568  -0.493  C15  9ZO   3  
9ZO  C22  C4   C  0  1  N  N  N   0.204  -0.206  85.966  -0.300  -3.921   0.801  C22  9ZO   4  
9ZO  C26  C5   C  0  1  N  N  N  -4.003  -3.822  84.044   3.740  -0.268   0.210  C26  9ZO   5  
9ZO  C28  C6   C  0  1  N  N  N  -4.670  -3.371  81.647   5.958   0.558   1.008  C28  9ZO   6  
9ZO  C1   C7   C  0  1  N  N  N   6.817  -5.712  81.824  -7.565   1.091   1.487  C1   9ZO   7  
9ZO  C2   C8   C  0  1  N  N  N   6.680  -5.896  83.340  -8.313   0.515   0.286  C2   9ZO   8  
9ZO  C3   C9   C  0  1  N  N  N   5.298  -6.441  83.662  -7.511  -0.658  -0.295  C3   9ZO   9  
9ZO  C4   C10  C  0  1  N  N  N   4.254  -5.460  83.119  -6.192  -0.104  -0.792  C4   9ZO  10  
9ZO  C5   C11  C  0  1  N  N  N   4.651  -4.524  81.967  -5.500   0.873   0.055  C5   9ZO  11  
9ZO  C6   C12  C  0  1  N  N  N   5.803  -4.679  81.328  -6.151   1.440   1.125  C6   9ZO  12  
9ZO  C9   C13  C  0  1  N  N  N   3.766  -3.313  81.625  -4.109   1.247  -0.241  C9   9ZO  13  
9ZO  C11  C14  C  0  1  Y  N  N   2.986  -1.918  83.524  -3.316  -1.024   0.407  C11  9ZO  14  
9ZO  C12  C15  C  0  1  Y  N  N   2.002  -1.366  84.324  -2.331  -1.962   0.533  C12  9ZO  15  
9ZO  C14  C16  C  0  1  Y  N  N   0.269  -2.549  83.125  -0.728  -0.385  -0.366  C14  9ZO  16  
9ZO  C16  C17  C  0  1  N  N  N  -1.106  -2.806  82.995   0.664  -0.103  -0.760  C16  9ZO  17  
9ZO  C19  C18  C  0  1  N  N  N  -1.548  -1.368  84.794   1.244  -2.282  -0.108  C19  9ZO  18  
9ZO  C23  C19  C  0  1  N  N  N   1.035  -4.088  81.156  -1.415   1.935  -1.046  C23  9ZO  19  
9ZO  C25  C20  C  0  1  N  N  N  -3.460  -2.395  83.787   2.974  -0.830  -0.989  C25  9ZO  20  
9ZO  C27  C21  C  0  1  N  N  N  -5.137  -4.007  82.982   5.193  -0.004  -0.191  C27  9ZO  21  
9ZO  C29  C22  C  0  1  Y  N  N  -5.383  -4.051  80.459   7.390   0.817   0.613  C29  9ZO  22  
9ZO  C30  C23  C  0  1  Y  N  N  -5.739  -5.395  80.549   7.752   2.048   0.099  C30  9ZO  23  
9ZO  C31  C24  C  0  1  Y  N  N  -6.381  -6.012  79.482   9.065   2.286  -0.264  C31  9ZO  24  
9ZO  C32  C25  C  0  1  Y  N  N  -6.652  -5.271  78.340  10.015   1.293  -0.112  C32  9ZO  25  
9ZO  C33  C26  C  0  1  Y  N  N  -6.301  -3.918  78.237   9.652   0.063   0.403  C33  9ZO  26  
9ZO  C34  C27  C  0  1  Y  N  N  -5.651  -3.314  79.306   8.341  -0.173   0.771  C34  9ZO  27  
9ZO  N17  N1   N  0  1  N  N  N  -0.224  -1.117  84.931  -0.010  -2.589   0.266  N17  9ZO  28  
9ZO  N18  N2   N  0  1  N  N  N  -1.980  -2.220  83.842   1.582  -1.082  -0.606  N18  9ZO  29  
9ZO  O7   O1   O  0  1  N  N  N   6.034  -4.058  80.091  -5.497   2.339   1.875  O7   9ZO  30  
9ZO  O8   O2   O  0  1  N  N  N   3.149  -5.434  83.564  -5.723  -0.458  -1.854  O8   9ZO  31  
9ZO  O20  O3   O  0  1  N  N  N  -1.539  -3.543  82.177   0.978   0.981  -1.212  O20  9ZO  32  
9ZO  O21  O4   O  0  1  N  N  N  -2.327  -0.849  85.529   2.109  -3.127   0.010  O21  9ZO  33  
9ZO  O24  O5   O  0  1  N  N  N   3.976  -2.698  80.613  -3.846   2.381  -0.596  O24  9ZO  34  
9ZO  H1   H1   H  0  1  N  N  N  -0.673   0.151  86.526  -0.572  -4.589  -0.016  H1   9ZO  35  
9ZO  H2   H2   H  0  1  N  N  N   0.890  -0.726  86.651   0.583  -4.309   1.309  H2   9ZO  36  
9ZO  H3   H3   H  0  1  N  N  N   0.721   0.651  85.509  -1.127  -3.856   1.508  H3   9ZO  37  
9ZO  H4   H4   H  0  1  N  N  N  -4.408  -3.906  85.063   3.277   0.665   0.532  H4   9ZO  38  
9ZO  H5   H5   H  0  1  N  N  N  -3.210  -4.571  83.901   3.713  -0.988   1.028  H5   9ZO  39  
9ZO  H6   H6   H  0  1  N  N  N  -3.583  -3.502  81.542   5.496   1.490   1.331  H6   9ZO  40  
9ZO  H7   H7   H  0  1  N  N  N  -4.912  -2.298  81.651   5.932  -0.162   1.826  H7   9ZO  41  
9ZO  H8   H8   H  0  1  N  N  N   6.633  -6.673  81.322  -8.078   1.989   1.830  H8   9ZO  42  
9ZO  H9   H9   H  0  1  N  N  N   7.834  -5.365  81.590  -7.557   0.355   2.290  H9   9ZO  43  
9ZO  H10  H10  H  0  1  N  N  N   7.445  -6.603  83.694  -9.295   0.162   0.604  H10  9ZO  44  
9ZO  H11  H11  H  0  1  N  N  N   6.817  -4.926  83.841  -8.432   1.287  -0.474  H11  9ZO  45  
9ZO  H12  H12  H  0  1  N  N  N   5.183  -6.541  84.751  -7.331  -1.403   0.480  H12  9ZO  46  
9ZO  H13  H13  H  0  1  N  N  N   5.166  -7.424  83.187  -8.060  -1.108  -1.122  H13  9ZO  47  
9ZO  H16  H16  H  0  1  N  N  N   4.025  -1.670  83.685  -4.326  -1.266   0.706  H16  9ZO  48  
9ZO  H17  H17  H  0  1  N  N  N   2.274  -0.684  85.116  -2.564  -2.939   0.929  H17  9ZO  49  
9ZO  H18  H18  H  0  1  N  N  N   1.062  -5.119  81.540  -1.204   2.619  -0.224  H18  9ZO  50  
9ZO  H19  H19  H  0  1  N  N  N   0.047  -3.886  80.715  -0.544   1.871  -1.699  H19  9ZO  51  
9ZO  H20  H20  H  0  1  N  N  N   1.812  -3.963  80.387  -2.269   2.302  -1.615  H20  9ZO  52  
9ZO  H21  H21  H  0  1  N  N  N  -3.902  -1.729  84.543   3.000  -0.109  -1.807  H21  9ZO  53  
9ZO  H22  H22  H  0  1  N  N  N  -3.795  -2.087  82.786   3.437  -1.762  -1.312  H22  9ZO  54  
9ZO  H23  H23  H  0  1  N  N  N  -6.055  -3.510  83.329   5.655  -0.937  -0.513  H23  9ZO  55  
9ZO  H24  H24  H  0  1  N  N  N  -5.335  -5.079  82.833   5.219   0.716  -1.009  H24  9ZO  56  
9ZO  H25  H25  H  0  1  N  N  N  -5.517  -5.955  81.445   7.010   2.824  -0.020  H25  9ZO  57  
9ZO  H26  H26  H  0  1  N  N  N  -6.665  -7.052  79.540   9.348   3.248  -0.666  H26  9ZO  58  
9ZO  H27  H27  H  0  1  N  N  N  -7.147  -5.750  77.508  11.040   1.479  -0.396  H27  9ZO  59  
9ZO  H28  H28  H  0  1  N  N  N  -6.531  -3.356  77.344  10.394  -0.713   0.521  H28  9ZO  60  
9ZO  H29  H29  H  0  1  N  N  N  -5.354  -2.277  79.244   8.057  -1.135   1.173  H29  9ZO  61  
9ZO  H30  H30  H  0  1  N  N  N   5.365  -3.402  79.936  -4.582   2.532   1.631  H30  9ZO  62  
#   #
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
9ZO  C33  C32  DOUB  Y  N   1  
9ZO  C33  C34  SING  Y  N   2  
9ZO  C32  C31  SING  Y  N   3  
9ZO  C34  C29  DOUB  Y  N   4  
9ZO  C31  C30  DOUB  Y  N   5  
9ZO  O7   C6   SING  N  N   6  
9ZO  C29  C30  SING  Y  N   7  
9ZO  C29  C28  SING  N  N   8  
9ZO  O24  C9   DOUB  N  N   9  
9ZO  C23  C15  SING  N  N  10  
9ZO  C6   C1   SING  N  N  11  
9ZO  C6   C5   DOUB  N  N  12  
9ZO  C9   C5   SING  N  N  13  
9ZO  C9   C10  SING  N  N  14  
9ZO  C28  C27  SING  N  N  15  
9ZO  C1   C2   SING  N  N  16  
9ZO  C5   C4   SING  N  N  17  
9ZO  O20  C16  DOUB  N  N  18  
9ZO  C15  C10  DOUB  Y  N  19  
9ZO  C15  C14  SING  Y  N  20  
9ZO  C10  C11  SING  Y  N  21  
9ZO  C27  C26  SING  N  N  22  
9ZO  C16  C14  SING  N  N  23  
9ZO  C16  N18  SING  N  N  24  
9ZO  C4   O8   DOUB  N  N  25  
9ZO  C4   C3   SING  N  N  26  
9ZO  C14  C13  DOUB  Y  N  27  
9ZO  C2   C3   SING  N  N  28  
9ZO  C11  C12  DOUB  Y  N  29  
9ZO  C25  N18  SING  N  N  30  
9ZO  C25  C26  SING  N  N  31  
9ZO  N18  C19  SING  N  N  32  
9ZO  C13  C12  SING  Y  N  33  
9ZO  C13  N17  SING  N  N  34  
9ZO  C19  N17  SING  N  N  35  
9ZO  C19  O21  DOUB  N  N  36  
9ZO  N17  C22  SING  N  N  37  
9ZO  C22  H1   SING  N  N  38  
9ZO  C22  H2   SING  N  N  39  
9ZO  C22  H3   SING  N  N  40  
9ZO  C26  H4   SING  N  N  41  
9ZO  C26  H5   SING  N  N  42  
9ZO  C28  H6   SING  N  N  43  
9ZO  C28  H7   SING  N  N  44  
9ZO  C1   H8   SING  N  N  45  
9ZO  C1   H9   SING  N  N  46  
9ZO  C2   H10  SING  N  N  47  
9ZO  C2   H11  SING  N  N  48  
9ZO  C3   H12  SING  N  N  49  
9ZO  C3   H13  SING  N  N  50  
9ZO  C11  H16  SING  N  N  51  
9ZO  C12  H17  SING  N  N  52  
9ZO  C23  H18  SING  N  N  53  
9ZO  C23  H19  SING  N  N  54  
9ZO  C23  H20  SING  N  N  55  
9ZO  C25  H21  SING  N  N  56  
9ZO  C25  H22  SING  N  N  57  
9ZO  C27  H23  SING  N  N  58  
9ZO  C27  H24  SING  N  N  59  
9ZO  C30  H25  SING  N  N  60  
9ZO  C31  H26  SING  N  N  61  
9ZO  C32  H27  SING  N  N  62  
9ZO  C33  H28  SING  N  N  63  
9ZO  C34  H29  SING  N  N  64  
9ZO  O7   H30  SING  N  N  65  
#   #
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
9ZO  InChI             InChI                 1.03   "InChI=1S/C27H28N2O5/c1-17-19(25(32)24-21(30)12-8-13-22(24)31)14-15-20-23(17)26(33)29(27(34)28(20)2)16-7-6-11-18-9-4-3-5-10-18/h3-5,9-10,14-15,30H,6-8,11-13,16H2,1-2H3"  
9ZO  InChIKey          InChI                 1.03   JXJBJFQGJRQBHO-UHFFFAOYSA-N  
9ZO  SMILES_CANONICAL  CACTVS                3.385  "CN1C(=O)N(CCCCc2ccccc2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O"  
9ZO  SMILES            CACTVS                3.385  "CN1C(=O)N(CCCCc2ccccc2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O"  
9ZO  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(ccc2c1C(=O)N(C(=O)N2C)CCCCc3ccccc3)C(=O)C4=C(CCCC4=O)O"  
9ZO  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(ccc2c1C(=O)N(C(=O)N2C)CCCCc3ccccc3)C(=O)C4=C(CCCC4=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          9ZO
_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-(4-phenylbutyl)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
9ZO  "Create component"  2022-03-14  PDBJ  
9ZO  "Initial release"   2022-06-01  RCSB  
##
