data_EQ9
#

_chem_comp.id                                   EQ9
_chem_comp.name                                 "1-(2-azanylpyridin-4-yl)-3-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]pentyl]imidazolidin-2-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H26 N6 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-01-20
_chem_comp.pdbx_modified_date                   2020-03-06
_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                       422.480
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EQ9
_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       6LQD
_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
EQ9  C15  C1   C  0  1  Y  N  N  211.942  146.877  326.797   -5.030  -0.361  -1.760  C15  EQ9   1  
EQ9  C16  C2   C  0  1  Y  N  N  211.864  145.142  328.408   -4.529   0.300   0.500  C16  EQ9   2  
EQ9  C17  C3   C  0  1  Y  N  N  210.989  144.436  327.606   -5.864   0.196   0.829  C17  EQ9   3  
EQ9  C18  C4   C  0  1  Y  N  N  210.586  144.953  326.397   -6.793  -0.177  -0.141  C18  EQ9   4  
EQ9  C13  C5   C  0  1  N  N  N  214.587  146.800  328.650   -1.899   0.523  -0.074  C13  EQ9   5  
EQ9  C7   C6   C  0  1  N  N  N  219.945  149.430  334.489    6.282   2.248  -0.438  C7   EQ9   6  
EQ9  C6   C7   C  0  1  N  N  N  219.226  147.271  333.937    5.108   0.537   0.534  C6   EQ9   7  
EQ9  N2   N1   N  0  1  N  N  N  219.751  148.090  335.005    6.297   0.844  -0.002  N2   EQ9   8  
EQ9  C10  C8   C  0  1  N  N  N  217.104  147.760  331.267    1.912   1.069  -0.053  C10  EQ9   9  
EQ9  C9   C9   C  0  1  N  N  N  218.597  147.579  331.460    2.869   1.496   1.062  C9   EQ9  10  
EQ9  C8   C10  C  0  1  N  N  N  219.509  149.395  333.033    4.868   2.735  -0.067  C8   EQ9  11  
EQ9  C2   C11  C  0  1  Y  N  N  219.624  146.124  338.112    9.622  -0.498  -0.813  C2   EQ9  12  
EQ9  C1   C12  C  0  1  Y  N  N  221.179  147.819  338.403    8.382  -2.184   0.169  C1   EQ9  13  
EQ9  N1   N2   N  0  1  Y  N  N  220.526  146.752  338.881    9.503  -1.740  -0.380  N1   EQ9  14  
EQ9  C5   C13  C  0  1  Y  N  N  220.938  148.277  337.123    7.282  -1.348   0.308  C5   EQ9  15  
EQ9  C4   C14  C  0  1  Y  N  N  220.034  147.643  336.351    7.377  -0.031  -0.128  C4   EQ9  16  
EQ9  C3   C15  C  0  1  Y  N  N  219.379  146.576  336.835    8.576   0.392  -0.705  C3   EQ9  17  
EQ9  C22  C16  C  0  1  N  N  N  206.577  143.606  323.638  -11.722  -0.914  -0.364  C22  EQ9  18  
EQ9  C11  C17  C  0  1  N  N  N  216.738  147.233  329.883    0.485   1.010   0.494  C11  EQ9  19  
EQ9  C12  C18  C  0  1  N  N  N  215.397  147.813  329.458   -0.472   0.583  -0.621  C12  EQ9  20  
EQ9  C14  C19  C  0  1  Y  N  N  212.347  146.363  328.003   -4.108   0.022  -0.794  C14  EQ9  21  
EQ9  C19  C20  C  0  1  Y  N  N  211.065  146.174  326.000   -6.366  -0.461  -1.438  C19  EQ9  22  
EQ9  C20  C21  C  0  1  Y  N  N  209.618  144.176  325.514   -8.229  -0.290   0.210  C20  EQ9  23  
EQ9  C21  C22  C  0  1  Y  N  N  207.732  143.609  324.614  -10.323  -0.606   0.103  C21  EQ9  24  
EQ9  N3   N3   N  0  1  N  N  N  219.071  148.058  332.745    4.236   1.553   0.538  N3   EQ9  25  
EQ9  N4   N4   N  0  1  N  N  N  222.132  148.470  339.262    8.306  -3.500   0.610  N4   EQ9  26  
EQ9  N5   N5   N  0  1  Y  N  N  209.648  142.879  325.300   -8.762  -0.068   1.384  N5   EQ9  27  
EQ9  N6   N6   N  0  1  Y  N  N  208.516  144.646  324.897   -9.236  -0.634  -0.626  N6   EQ9  28  
EQ9  O1   O1   O  0  1  N  N  N  213.226  147.080  328.813   -2.792   0.124  -1.116  O1   EQ9  29  
EQ9  O2   O2   O  0  1  Y  N  N  208.367  142.472  325.026   -9.960  -0.248   1.339  O2   EQ9  30  
EQ9  O3   O3   O  0  1  N  N  N  218.966  146.129  334.033    4.845  -0.564   0.977  O3   EQ9  31  
EQ9  H20  H1   H  0  1  N  N  N  212.313  147.838  326.471   -4.699  -0.576  -2.766  H20  EQ9  32  
EQ9  H21  H2   H  0  1  N  N  N  212.170  144.732  329.359   -3.810   0.597   1.248  H21  EQ9  33  
EQ9  H22  H3   H  0  1  N  N  N  210.620  143.474  327.930   -6.191   0.413   1.835  H22  EQ9  34  
EQ9  H19  H4   H  0  1  N  N  N  214.801  145.783  329.010   -1.946  -0.199   0.741  H19  EQ9  35  
EQ9  H18  H5   H  0  1  N  N  N  214.855  146.876  327.586   -2.188   1.507   0.295  H18  EQ9  36  
EQ9  H4   H6   H  0  1  N  N  N  221.005  149.716  334.562    7.037   2.823   0.099  H4   EQ9  37  
EQ9  H5   H7   H  0  1  N  N  N  219.331  150.148  335.053    6.443   2.317  -1.513  H5   EQ9  38  
EQ9  H12  H8   H  0  1  N  N  N  216.845  148.827  331.340    1.959   1.791  -0.868  H12  EQ9  39  
EQ9  H13  H9   H  0  1  N  N  N  216.557  147.196  332.037    2.201   0.085  -0.423  H13  EQ9  40  
EQ9  H10  H10  H  0  1  N  N  N  218.832  146.508  331.378    2.580   2.480   1.432  H10  EQ9  41  
EQ9  H11  H11  H  0  1  N  N  N  219.121  148.131  330.666    2.822   0.774   1.877  H11  EQ9  42  
EQ9  H7   H12  H  0  1  N  N  N  220.354  149.662  332.381    4.921   3.551   0.654  H7   EQ9  43  
EQ9  H6   H13  H  0  1  N  N  N  218.683  150.104  332.871    4.325   3.048  -0.958  H6   EQ9  44  
EQ9  H1   H14  H  0  1  N  N  N  219.091  145.266  338.494   10.553  -0.175  -1.254  H1   EQ9  45  
EQ9  H3   H15  H  0  1  N  N  N  221.470  149.137  336.743    6.370  -1.713   0.756  H3   EQ9  46  
EQ9  H2   H16  H  0  1  N  N  N  218.653  146.068  336.217    8.682   1.406  -1.062  H2   EQ9  47  
EQ9  H25  H17  H  0  1  N  N  N  206.475  144.604  323.186  -11.923  -1.977  -0.234  H25  EQ9  48  
EQ9  H24  H18  H  0  1  N  N  N  206.766  142.864  322.849  -12.437  -0.335   0.221  H24  EQ9  49  
EQ9  H26  H19  H  0  1  N  N  N  205.649  143.348  324.169  -11.819  -0.652  -1.418  H26  EQ9  50  
EQ9  H14  H20  H  0  1  N  N  N  216.669  146.136  329.915    0.438   0.287   1.309  H14  EQ9  51  
EQ9  H15  H21  H  0  1  N  N  N  217.512  147.531  329.161    0.196   1.994   0.863  H15  EQ9  52  
EQ9  H16  H22  H  0  1  N  N  N  215.572  148.706  328.841   -0.183  -0.401  -0.991  H16  EQ9  53  
EQ9  H17  H23  H  0  1  N  N  N  214.827  148.094  330.356   -0.425   1.305  -1.436  H17  EQ9  54  
EQ9  H23  H24  H  0  1  N  N  N  210.752  146.589  325.053   -7.083  -0.758  -2.190  H23  EQ9  55  
EQ9  H9   H27  H  0  1  N  N  N  222.165  147.997  340.143    9.071  -4.089   0.515  H9   EQ9  56  
EQ9  H8   H28  H  0  1  N  N  N  223.036  148.445  338.836    7.487  -3.830   1.013  H8   EQ9  57  
#   #
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
EQ9  C22  C21  SING  N  N   1  
EQ9  C21  N6   DOUB  Y  N   2  
EQ9  C21  O2   SING  Y  N   3  
EQ9  N6   C20  SING  Y  N   4  
EQ9  O2   N5   SING  Y  N   5  
EQ9  N5   C20  DOUB  Y  N   6  
EQ9  C20  C18  SING  N  N   7  
EQ9  C19  C18  DOUB  Y  N   8  
EQ9  C19  C15  SING  Y  N   9  
EQ9  C18  C17  SING  Y  N  10  
EQ9  C15  C14  DOUB  Y  N  11  
EQ9  C17  C16  DOUB  Y  N  12  
EQ9  C14  C16  SING  Y  N  13  
EQ9  C14  O1   SING  N  N  14  
EQ9  C13  O1   SING  N  N  15  
EQ9  C13  C12  SING  N  N  16  
EQ9  C12  C11  SING  N  N  17  
EQ9  C11  C10  SING  N  N  18  
EQ9  C10  C9   SING  N  N  19  
EQ9  C9   N3   SING  N  N  20  
EQ9  N3   C8   SING  N  N  21  
EQ9  N3   C6   SING  N  N  22  
EQ9  C8   C7   SING  N  N  23  
EQ9  C6   O3   DOUB  N  N  24  
EQ9  C6   N2   SING  N  N  25  
EQ9  C7   N2   SING  N  N  26  
EQ9  N2   C4   SING  N  N  27  
EQ9  C4   C3   DOUB  Y  N  28  
EQ9  C4   C5   SING  Y  N  29  
EQ9  C3   C2   SING  Y  N  30  
EQ9  C5   C1   DOUB  Y  N  31  
EQ9  C2   N1   DOUB  Y  N  32  
EQ9  C1   N1   SING  Y  N  33  
EQ9  C1   N4   SING  N  N  34  
EQ9  C15  H20  SING  N  N  35  
EQ9  C16  H21  SING  N  N  36  
EQ9  C17  H22  SING  N  N  37  
EQ9  C13  H19  SING  N  N  38  
EQ9  C13  H18  SING  N  N  39  
EQ9  C7   H4   SING  N  N  40  
EQ9  C7   H5   SING  N  N  41  
EQ9  C10  H12  SING  N  N  42  
EQ9  C10  H13  SING  N  N  43  
EQ9  C9   H10  SING  N  N  44  
EQ9  C9   H11  SING  N  N  45  
EQ9  C8   H7   SING  N  N  46  
EQ9  C8   H6   SING  N  N  47  
EQ9  C2   H1   SING  N  N  48  
EQ9  C5   H3   SING  N  N  49  
EQ9  C3   H2   SING  N  N  50  
EQ9  C22  H25  SING  N  N  51  
EQ9  C22  H24  SING  N  N  52  
EQ9  C22  H26  SING  N  N  53  
EQ9  C11  H14  SING  N  N  54  
EQ9  C11  H15  SING  N  N  55  
EQ9  C12  H16  SING  N  N  56  
EQ9  C12  H17  SING  N  N  57  
EQ9  C19  H23  SING  N  N  58  
EQ9  N4   H9   SING  N  N  59  
EQ9  N4   H8   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
EQ9  InChI             InChI                 1.03   "InChI=1S/C22H26N6O3/c1-16-25-21(26-31-16)17-5-7-19(8-6-17)30-14-4-2-3-11-27-12-13-28(22(27)29)18-9-10-24-20(23)15-18/h5-10,15H,2-4,11-14H2,1H3,(H2,23,24)"  
EQ9  InChIKey          InChI                 1.03   HBOHAJJGWJLRSS-UHFFFAOYSA-N  
EQ9  SMILES_CANONICAL  CACTVS                3.385  "Cc1onc(n1)c2ccc(OCCCCCN3CCN(C3=O)c4ccnc(N)c4)cc2"  
EQ9  SMILES            CACTVS                3.385  "Cc1onc(n1)c2ccc(OCCCCCN3CCN(C3=O)c4ccnc(N)c4)cc2"  
EQ9  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1nc(no1)c2ccc(cc2)OCCCCCN3CCN(C3=O)c4ccnc(c4)N"  
EQ9  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1nc(no1)c2ccc(cc2)OCCCCCN3CCN(C3=O)c4ccnc(c4)N"  
#
_pdbx_chem_comp_identifier.comp_id          EQ9
_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-(2-azanylpyridin-4-yl)-3-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]pentyl]imidazolidin-2-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
EQ9  "Create component"  2020-01-20  PDBJ  
EQ9  "Initial release"   2020-03-11  RCSB  
##
