data_J9O
#

_chem_comp.id                                   J9O
_chem_comp.name                                 "2-[(1S)-1-[4-[2-(4-chloranylphenoxy)ethanoyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C30 H31 Cl N4 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-04-30
_chem_comp.pdbx_modified_date                   2022-04-01
_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                       547.045
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    J9O
_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       7EPZ
_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
J9O  C10  C1   C   0  1  N  N  S  147.152  149.188  117.822   2.614   1.272   1.204  C10  J9O   1  
J9O  C13  C2   C   0  1  N  N  N  147.688  145.967  117.959  -0.577   2.024   3.053  C13  J9O   2  
J9O  C15  C3   C   0  1  N  N  N  145.913  149.263  119.019   3.216  -0.051   0.806  C15  J9O   3  
J9O  C17  C4   C   0  1  N  N  N  149.681  144.793  118.469  -2.743   1.480   2.040  C17  J9O   4  
J9O  C20  C5   C   0  1  N  N  N  151.171  144.777  118.818  -3.620   0.580   1.208  C20  J9O   5  
J9O  C21  C6   C   0  1  Y  N  N  143.700  149.055  119.620   3.530  -2.297   1.285  C21  J9O   6  
J9O  C22  C7   C   0  1  Y  N  N  144.024  149.383  120.909   4.303  -2.453   0.113  C22  J9O   7  
J9O  C24  C8   C   0  1  Y  N  N  142.382  148.781  119.279   3.315  -3.400   2.114  C24  J9O   8  
J9O  C26  C9   C   0  1  Y  N  N  143.016  149.438  121.865   4.843  -3.697  -0.208  C26  J9O   9  
J9O  C28  C10  C   0  1  Y  N  N  141.707  149.165  121.526   4.617  -4.770   0.626  C28  J9O  10  
J9O  C11  C11  C   0  1  N  N  N  147.202  147.440  117.293   0.697   2.315   2.253  C11  J9O  11  
J9O  C12  C12  C   0  1  N  N  N  148.807  148.419  117.694   0.411   0.308   0.920  C12  J9O  12  
J9O  C14  C13  C   0  1  N  N  N  149.667  147.157  118.391  -0.875  -0.064   1.666  C14  J9O  13  
J9O  C16  C14  C   0  1  N  N  N  146.675  150.085  116.432   3.538   1.972   2.203  C16  J9O  14  
J9O  C18  C15  C   0  1  N  N  N  145.320  149.652  121.240   4.511  -1.273  -0.739  C18  J9O  15  
J9O  C19  C16  C   0  1  Y  N  N  147.648  149.859  120.567   4.112   1.046  -1.117  C19  J9O  16  
J9O  C23  C17  C   0  1  Y  N  N  148.459  148.852  121.066   3.206   1.342  -2.133  C23  J9O  17  
J9O  C25  C18  C   0  1  Y  N  N  148.166  151.115  120.318   5.177   1.901  -0.872  C25  J9O  18  
J9O  C27  C19  C   0  1  Y  N  N  141.390  148.837  120.232   3.856  -4.621   1.779  C27  J9O  19  
J9O  C29  C20  C   0  1  Y  N  N  149.794  149.110  121.319   3.374   2.488  -2.894  C29  J9O  20  
J9O  C30  C21  C   0  1  Y  N  N  149.501  151.370  120.574   5.337   3.042  -1.635  C30  J9O  21  
J9O  C31  C22  C   0  1  Y  N  N  150.314  150.368  121.074   4.437   3.335  -2.643  C31  J9O  22  
J9O  C32  C23  C   0  1  Y  N  N  153.289  145.039  117.872  -5.858   0.435   0.419  C32  J9O  23  
J9O  C33  C24  C   0  1  N  N  N  148.295  147.006  122.530   1.273   0.875  -3.435  C33  J9O  24  
J9O  C34  C25  C   0  1  Y  N  N  154.023  146.093  117.285  -7.156   0.911   0.310  C34  J9O  25  
J9O  C35  C26  C   0  1  Y  N  N  153.941  144.094  118.693  -5.500  -0.749  -0.210  C35  J9O  26  
J9O  C36  C27  C   0  1  N  N  N  147.628  147.756  123.680   0.168  -0.176  -3.561  C36  J9O  27  
J9O  C37  C28  C   0  1  Y  N  N  155.414  146.201  117.517  -8.090   0.206  -0.426  C37  J9O  28  
J9O  C38  C29  C   0  1  Y  N  N  155.331  144.200  118.926  -6.436  -1.451  -0.944  C38  J9O  29  
J9O  C39  C30  C   0  1  Y  N  N  156.068  145.254  118.338  -7.731  -0.974  -1.052  C39  J9O  30  
J9O  N06  N1   N   0  1  N  N  N  147.679  148.215  117.640   1.302   1.046   1.826  N06  J9O  31  
J9O  N07  N2   N   0  1  N  N  N  148.962  146.059  118.262  -1.450   1.160   2.245  N07  J9O  32  
J9O  N08  N3   N   0  1  N  N  N  146.247  149.588  120.291   3.945  -0.109  -0.341  N08  J9O  33  
J9O  N09  N4   N   0  1  N  N  N  144.632  148.995  118.686   3.016  -1.076   1.577  N09  J9O  34  
J9O  O02  O1   O   0  1  N  N  N  149.139  143.738  118.374  -3.201   2.493   2.525  O02  J9O  35  
J9O  O03  O2   O   0  1  N  N  N  151.915  144.934  117.645  -4.937   1.129   1.138  O03  J9O  36  
J9O  O04  O3   O   0  1  N  N  N  145.622  149.940  122.351   5.166  -1.339  -1.763  O04  J9O  37  
J9O  O05  O4   O   0  1  N  N  N  147.921  147.582  121.309   2.161   0.508  -2.378  O05  J9O  38  
J9O  CL1  CL1  CL  0  0  N  N  N  157.822  145.386  118.630  -8.906  -1.858  -1.975  CL1  J9O  39  
J9O  H1   H1   H   0  1  N  N  N  147.897  149.870  118.258   2.495   1.898   0.320  H1   J9O  40  
J9O  H2   H2   H   0  1  N  N  N  147.103  145.756  118.866  -0.318   1.517   3.982  H2   J9O  41  
J9O  H3   H3   H   0  1  N  N  N  147.536  145.159  117.229  -1.092   2.960   3.274  H3   J9O  42  
J9O  H4   H4   H   0  1  N  N  N  151.396  145.601  119.511  -3.206   0.498   0.203  H4   J9O  43  
J9O  H5   H5   H   0  1  N  N  N  151.428  143.819  119.292  -3.663  -0.409   1.665  H5   J9O  44  
J9O  H6   H6   H   0  1  N  N  N  142.134  148.522  118.260   2.727  -3.296   3.014  H6   J9O  45  
J9O  H7   H7   H   0  1  N  N  N  143.261  149.697  122.884   5.433  -3.819  -1.104  H7   J9O  46  
J9O  H8   H8   H   0  1  N  N  N  140.933  149.209  122.278   5.033  -5.735   0.381  H8   J9O  47  
J9O  H9   H9   H   0  1  N  N  N  147.362  147.396  116.206   0.447   2.912   1.376  H9   J9O  48  
J9O  H10  H10  H   0  1  N  N  N  146.130  147.574  117.500   1.402   2.862   2.878  H10  J9O  49  
J9O  H11  H11  H   0  1  N  N  N  148.971  149.328  118.292   0.910  -0.599   0.579  H11  J9O  50  
J9O  H12  H12  H   0  1  N  N  N  149.184  148.579  116.673   0.166   0.934   0.062  H12  J9O  51  
J9O  H13  H13  H   0  1  N  N  N  150.635  147.040  117.881  -1.586  -0.509   0.970  H13  J9O  52  
J9O  H14  H14  H   0  1  N  N  N  149.837  147.367  119.457  -0.644  -0.772   2.462  H14  J9O  53  
J9O  H15  H15  H   0  1  N  N  N  146.172  151.011  116.747   3.558   1.408   3.136  H15  J9O  54  
J9O  H16  H16  H   0  1  N  N  N  147.564  150.335  115.835   4.545   2.027   1.790  H16  J9O  55  
J9O  H17  H17  H   0  1  N  N  N  145.984  149.481  115.826   3.168   2.979   2.396  H17  J9O  56  
J9O  H18  H18  H   0  1  N  N  N  147.531  151.895  119.925   5.881   1.675  -0.085  H18  J9O  57  
J9O  H19  H19  H   0  1  N  N  N  140.366  148.624  119.962   3.689  -5.472   2.421  H19  J9O  58  
J9O  H20  H20  H   0  1  N  N  N  150.431  148.329  121.708   2.673   2.720  -3.682  H20  J9O  59  
J9O  H21  H21  H   0  1  N  N  N  149.909  152.352  120.384   6.166   3.706  -1.443  H21  J9O  60  
J9O  H22  H22  H   0  1  N  N  N  151.356  150.569  121.273   4.566   4.228  -3.237  H22  J9O  61  
J9O  H23  H23  H   0  1  N  N  N  149.388  147.063  122.642   1.827   0.933  -4.372  H23  J9O  62  
J9O  H24  H24  H   0  1  N  N  N  147.979  145.952  122.549   0.827   1.845  -3.216  H24  J9O  63  
J9O  H25  H25  H   0  1  N  N  N  153.522  146.817  116.659  -7.437   1.832   0.799  H25  J9O  64  
J9O  H26  H26  H   0  1  N  N  N  153.378  143.290  119.143  -4.490  -1.121  -0.126  H26  J9O  65  
J9O  H27  H27  H   0  1  N  N  N  147.924  147.300  124.636  -0.387  -0.234  -2.624  H27  J9O  66  
J9O  H28  H28  H   0  1  N  N  N  147.944  148.810  123.662  -0.510   0.104  -4.367  H28  J9O  67  
J9O  H29  H29  H   0  1  N  N  N  146.535  147.699  123.570   0.613  -1.146  -3.781  H29  J9O  68  
J9O  H30  H30  H   0  1  N  N  N  155.976  147.006  117.067  -9.101   0.577  -0.511  H30  J9O  69  
J9O  H31  H31  H   0  1  N  N  N  155.830  143.476  119.553  -6.158  -2.372  -1.434  H31  J9O  70  
#   #
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
J9O  C10  N06  SING  N  N   1  
J9O  C13  C11  SING  N  N   2  
J9O  C13  N07  SING  N  N   3  
J9O  C15  N08  SING  N  N   4  
J9O  C15  N09  DOUB  N  N   5  
J9O  C17  C20  SING  N  N   6  
J9O  C17  N07  SING  N  N   7  
J9O  C17  O02  DOUB  N  N   8  
J9O  C20  O03  SING  N  N   9  
J9O  C21  C22  DOUB  Y  N  10  
J9O  C21  C24  SING  Y  N  11  
J9O  C21  N09  SING  N  N  12  
J9O  C22  C26  SING  Y  N  13  
J9O  C22  C18  SING  N  N  14  
J9O  C24  C27  DOUB  Y  N  15  
J9O  C26  C28  DOUB  Y  N  16  
J9O  C28  C27  SING  Y  N  17  
J9O  C11  N06  SING  N  N  18  
J9O  C12  C14  SING  N  N  19  
J9O  C12  N06  SING  N  N  20  
J9O  C14  N07  SING  N  N  21  
J9O  C18  N08  SING  N  N  22  
J9O  C18  O04  DOUB  N  N  23  
J9O  C19  C23  DOUB  Y  N  24  
J9O  C19  C25  SING  Y  N  25  
J9O  C19  N08  SING  N  N  26  
J9O  C23  C29  SING  Y  N  27  
J9O  C23  O05  SING  N  N  28  
J9O  C25  C30  DOUB  Y  N  29  
J9O  C29  C31  DOUB  Y  N  30  
J9O  C30  C31  SING  Y  N  31  
J9O  C32  C34  DOUB  Y  N  32  
J9O  C32  C35  SING  Y  N  33  
J9O  C32  O03  SING  N  N  34  
J9O  C33  C36  SING  N  N  35  
J9O  C33  O05  SING  N  N  36  
J9O  C34  C37  SING  Y  N  37  
J9O  C35  C38  DOUB  Y  N  38  
J9O  C37  C39  DOUB  Y  N  39  
J9O  C38  C39  SING  Y  N  40  
J9O  C39  CL1  SING  N  N  41  
J9O  C15  C10  SING  N  N  42  
J9O  C10  C16  SING  N  N  43  
J9O  C10  H1   SING  N  N  44  
J9O  C13  H2   SING  N  N  45  
J9O  C13  H3   SING  N  N  46  
J9O  C20  H4   SING  N  N  47  
J9O  C20  H5   SING  N  N  48  
J9O  C24  H6   SING  N  N  49  
J9O  C26  H7   SING  N  N  50  
J9O  C28  H8   SING  N  N  51  
J9O  C11  H9   SING  N  N  52  
J9O  C11  H10  SING  N  N  53  
J9O  C12  H11  SING  N  N  54  
J9O  C12  H12  SING  N  N  55  
J9O  C14  H13  SING  N  N  56  
J9O  C14  H14  SING  N  N  57  
J9O  C16  H15  SING  N  N  58  
J9O  C16  H16  SING  N  N  59  
J9O  C16  H17  SING  N  N  60  
J9O  C25  H18  SING  N  N  61  
J9O  C27  H19  SING  N  N  62  
J9O  C29  H20  SING  N  N  63  
J9O  C30  H21  SING  N  N  64  
J9O  C31  H22  SING  N  N  65  
J9O  C33  H23  SING  N  N  66  
J9O  C33  H24  SING  N  N  67  
J9O  C34  H25  SING  N  N  68  
J9O  C35  H26  SING  N  N  69  
J9O  C36  H27  SING  N  N  70  
J9O  C36  H28  SING  N  N  71  
J9O  C36  H29  SING  N  N  72  
J9O  C37  H30  SING  N  N  73  
J9O  C38  H31  SING  N  N  74  
#   #
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
J9O  InChI             InChI                 1.03   "InChI=1S/C30H31ClN4O4/c1-3-38-27-11-7-6-10-26(27)35-29(32-25-9-5-4-8-24(25)30(35)37)21(2)33-16-18-34(19-17-33)28(36)20-39-23-14-12-22(31)13-15-23/h4-15,21H,3,16-20H2,1-2H3/t21-/m0/s1"  
J9O  InChIKey          InChI                 1.03   BKQFRNYHFIQEKN-NRFANRHFSA-N  
J9O  SMILES_CANONICAL  CACTVS                3.385  "CCOc1ccccc1N2C(=O)c3ccccc3N=C2[C@H](C)N4CCN(CC4)C(=O)COc5ccc(Cl)cc5"  
J9O  SMILES            CACTVS                3.385  "CCOc1ccccc1N2C(=O)c3ccccc3N=C2[CH](C)N4CCN(CC4)C(=O)COc5ccc(Cl)cc5"  
J9O  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCOc1ccccc1N2C(=O)c3ccccc3N=C2[C@H](C)N4CCN(CC4)C(=O)COc5ccc(cc5)Cl"  
J9O  SMILES            "OpenEye OEToolkits"  2.0.7  "CCOc1ccccc1N2C(=O)c3ccccc3N=C2C(C)N4CCN(CC4)C(=O)COc5ccc(cc5)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          J9O
_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-[(1~{S})-1-[4-[2-(4-chloranylphenoxy)ethanoyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)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
J9O  "Create component"  2021-04-30  PDBJ  
J9O  "Initial release"   2022-04-06  RCSB  
##
