data_J08
#

_chem_comp.id                                   J08
_chem_comp.name                                 "4-[(5-phenyl-1~{H}-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H22 N6 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-01-10
_chem_comp.pdbx_modified_date                   2019-05-03
_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                       398.460
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    J08
_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       6QFE
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
J08  C10  C1   C  0  1  Y  N  N  -4.726  -16.796  68.572  -3.297   1.092  -0.745  C10  J08   1  
J08  C13  C2   C  0  1  Y  N  N  -3.516  -18.152  69.713  -4.903   0.130  -1.821  C13  J08   2  
J08  C15  C3   C  0  1  Y  N  N  -4.495  -17.676  72.047  -6.360  -0.669   0.098  C15  J08   3  
J08  C17  C4   C  0  1  Y  N  N  -5.671  -17.222  74.114  -7.617  -1.338   2.033  C17  J08   4  
J08  C20  C5   C  0  1  Y  N  N  -3.669  -18.562  72.739  -7.323  -1.256  -0.725  C20  J08   5  
J08  C21  C6   C  0  1  Y  N  N  -3.137  -14.965  65.924   1.458   0.475  -0.178  C21  J08   6  
J08  C22  C7   C  0  1  Y  N  N  -2.150  -14.378  65.141   2.740   0.933   0.068  C22  J08   7  
J08  C24  C8   C  0  1  N  N  N  -1.496  -12.781  66.868   3.484  -1.312  -0.166  C24  J08   8  
J08  C26  C9   C  0  1  Y  N  N  -3.384  -11.914  68.298   5.184  -2.672   1.086  C26  J08   9  
J08  C28  C10  C  0  1  Y  N  N  -4.954  -10.388  67.379   7.055  -3.571  -0.094  C28  J08  10  
J08  N01  N1   N  0  1  N  N  N  -0.425  -13.068  63.022   4.558   4.147   0.677  N01  J08  11  
J08  C02  C11  C  0  1  N  N  N  -0.831  -14.357  62.950   4.325   2.793   0.568  C02  J08  12  
J08  N03  N2   N  0  1  N  N  N  -0.352  -15.101  62.000   5.312   1.949   0.697  N03  J08  13  
J08  C04  C12  C  0  1  Y  N  N  -1.836  -14.899  63.868   2.960   2.297   0.304  C04  J08  14  
J08  C05  C13  C  0  1  Y  N  N  -2.566  -16.003  63.412   1.883   3.186   0.289  C05  J08  15  
J08  C06  C14  C  0  1  Y  N  N  -3.568  -16.567  64.176   0.610   2.721   0.043  C06  J08  16  
J08  C07  C15  C  0  1  Y  N  N  -3.877  -16.046  65.424   0.394   1.367  -0.197  C07  J08  17  
J08  N08  N3   N  0  1  N  N  N  -4.906  -16.613  66.148  -0.896   0.904  -0.445  N08  J08  18  
J08  C09  C16  C  0  1  N  N  N  -5.369  -16.093  67.424  -2.022   1.841  -0.454  C09  J08  19  
J08  N11  N4   N  0  1  Y  N  N  -5.141  -16.668  69.851  -4.157   0.618   0.182  N11  J08  20  
J08  C12  C17  C  0  1  Y  N  N  -4.347  -17.497  70.590  -5.185   0.002  -0.496  C12  J08  21  
J08  N14  N5   N  0  1  Y  N  N  -3.758  -17.695  68.440  -3.751   0.801  -1.934  N14  J08  22  
J08  C16  C18  C  0  1  Y  N  N  -5.501  -17.008  72.751  -6.515  -0.715   1.484  C16  J08  23  
J08  C18  C19  C  0  1  Y  N  N  -4.818  -18.069  74.796  -8.568  -1.918   1.211  C18  J08  24  
J08  C19  C20  C  0  1  Y  N  N  -3.839  -18.763  74.104  -8.420  -1.876  -0.164  C19  J08  25  
J08  O23  O1   O  0  1  N  N  N  -1.410  -13.289  65.532   3.782   0.063   0.082  O23  J08  26  
J08  C25  C21  C  0  1  Y  N  N  -2.730  -11.950  67.070   4.754  -2.120  -0.111  C25  J08  27  
J08  C27  C22  C  0  1  Y  N  N  -4.502  -11.112  68.462   6.359  -3.409   1.089  C27  J08  28  
J08  N29  N6   N  0  1  Y  N  N  -4.375  -10.438  66.167   6.619  -3.026  -1.213  N29  J08  29  
J08  C30  C23  C  0  1  Y  N  N  -3.270  -11.193  66.044   5.506  -2.320  -1.253  C30  J08  30  
J08  H1   H1   H  0  1  N  N  N  -2.790  -18.905  69.981  -5.505  -0.242  -2.638  H1   J08  31  
J08  H2   H2   H  0  1  N  N  N  -6.472  -16.725  74.641  -7.738  -1.374   3.105  H2   J08  32  
J08  H3   H3   H  0  1  N  N  N  -2.892  -19.095  72.211  -7.209  -1.224  -1.798  H3   J08  33  
J08  H4   H4   H  0  1  N  N  N  -3.334  -14.589  66.917   1.286  -0.576  -0.361  H4   J08  34  
J08  H5   H5   H  0  1  N  N  N  -1.518  -13.628  67.570   2.789  -1.675   0.592  H5   J08  35  
J08  H6   H6   H  0  1  N  N  N  -0.611  -12.160  67.070   3.031  -1.413  -1.152  H6   J08  36  
J08  H7   H7   H  0  1  N  N  N  -3.021  -12.510  69.122   4.619  -2.529   1.995  H7   J08  37  
J08  H8   H8   H  0  1  N  N  N  -5.815   -9.750  67.511   7.971  -4.143  -0.100  H8   J08  38  
J08  H9   H9   H  0  1  N  N  N  -0.813  -12.460  63.714   3.824   4.775   0.581  H9   J08  39  
J08  H10  H10  H  0  1  N  N  N   0.263  -12.724  62.383   5.455   4.473   0.850  H10  J08  40  
J08  H11  H11  H  0  1  N  N  N  -0.751  -16.018  62.005   5.163   1.002   0.548  H11  J08  41  
J08  H12  H12  H  0  1  N  N  N  -2.341  -16.422  62.442   2.048   4.238   0.471  H12  J08  42  
J08  H13  H13  H  0  1  N  N  N  -4.115  -17.419  63.800  -0.221   3.410   0.032  H13  J08  43  
J08  H14  H14  H  0  1  N  N  N  -5.703  -16.604  65.544  -1.049  -0.039  -0.612  H14  J08  44  
J08  H15  H15  H  0  1  N  N  N  -5.127  -15.021  67.481  -1.860   2.596  -1.224  H15  J08  45  
J08  H16  H16  H  0  1  N  N  N  -6.459  -16.227  67.489  -2.099   2.326   0.519  H16  J08  46  
J08  H17  H17  H  0  1  N  N  N  -5.880  -16.084  70.188  -4.067   0.696   1.145  H17  J08  47  
J08  H19  H19  H  0  1  N  N  N  -6.152  -16.320  72.232  -5.773  -0.263   2.127  H19  J08  48  
J08  H20  H20  H  0  1  N  N  N  -4.914  -18.189  75.865  -9.428  -2.405   1.645  H20  J08  49  
J08  H21  H21  H  0  1  N  N  N  -3.205  -19.463  74.627  -9.166  -2.330  -0.800  H21  J08  50  
J08  H22  H22  H  0  1  N  N  N  -5.007  -11.055  69.415   6.726  -3.849   2.004  H22  J08  51  
J08  H23  H23  H  0  1  N  N  N  -2.772  -11.210  65.086   5.181  -1.889  -2.189  H23  J08  52  
#   #
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
J08  N03  C02  DOUB  N  N   1  
J08  C02  N01  SING  N  N   2  
J08  C02  C04  SING  N  N   3  
J08  C05  C04  DOUB  Y  N   4  
J08  C05  C06  SING  Y  N   5  
J08  C04  C22  SING  Y  N   6  
J08  C06  C07  DOUB  Y  N   7  
J08  C22  O23  SING  N  N   8  
J08  C22  C21  DOUB  Y  N   9  
J08  C07  C21  SING  Y  N  10  
J08  C07  N08  SING  N  N  11  
J08  O23  C24  SING  N  N  12  
J08  C30  N29  DOUB  Y  N  13  
J08  C30  C25  SING  Y  N  14  
J08  N08  C09  SING  N  N  15  
J08  N29  C28  SING  Y  N  16  
J08  C24  C25  SING  N  N  17  
J08  C25  C26  DOUB  Y  N  18  
J08  C28  C27  DOUB  Y  N  19  
J08  C09  C10  SING  N  N  20  
J08  C26  C27  SING  Y  N  21  
J08  N14  C10  DOUB  Y  N  22  
J08  N14  C13  SING  Y  N  23  
J08  C10  N11  SING  Y  N  24  
J08  C13  C12  DOUB  Y  N  25  
J08  N11  C12  SING  Y  N  26  
J08  C12  C15  SING  N  N  27  
J08  C15  C20  DOUB  Y  N  28  
J08  C15  C16  SING  Y  N  29  
J08  C20  C19  SING  Y  N  30  
J08  C16  C17  DOUB  Y  N  31  
J08  C19  C18  DOUB  Y  N  32  
J08  C17  C18  SING  Y  N  33  
J08  C13  H1   SING  N  N  34  
J08  C17  H2   SING  N  N  35  
J08  C20  H3   SING  N  N  36  
J08  C21  H4   SING  N  N  37  
J08  C24  H5   SING  N  N  38  
J08  C24  H6   SING  N  N  39  
J08  C26  H7   SING  N  N  40  
J08  C28  H8   SING  N  N  41  
J08  N01  H9   SING  N  N  42  
J08  N01  H10  SING  N  N  43  
J08  N03  H11  SING  N  N  44  
J08  C05  H12  SING  N  N  45  
J08  C06  H13  SING  N  N  46  
J08  N08  H14  SING  N  N  47  
J08  C09  H15  SING  N  N  48  
J08  C09  H16  SING  N  N  49  
J08  N11  H17  SING  N  N  50  
J08  C16  H19  SING  N  N  51  
J08  C18  H20  SING  N  N  52  
J08  C19  H21  SING  N  N  53  
J08  C27  H22  SING  N  N  54  
J08  C30  H23  SING  N  N  55  
#   #
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
J08  InChI             InChI                 1.03   "InChI=1S/C23H22N6O/c24-23(25)19-9-8-18(11-21(19)30-15-16-5-4-10-26-12-16)27-14-22-28-13-20(29-22)17-6-2-1-3-7-17/h1-13,27H,14-15H2,(H3,24,25)(H,28,29)"  
J08  InChIKey          InChI                 1.03   ZDLCAMFQMDNCSU-UHFFFAOYSA-N  
J08  SMILES_CANONICAL  CACTVS                3.385  "NC(=N)c1ccc(NCc2[nH]c(cn2)c3ccccc3)cc1OCc4cccnc4"  
J08  SMILES            CACTVS                3.385  "NC(=N)c1ccc(NCc2[nH]c(cn2)c3ccccc3)cc1OCc4cccnc4"  
J08  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "[H]/N=C(/c1ccc(cc1OCc2cccnc2)NCc3[nH]c(cn3)c4ccccc4)\N"  
J08  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccc(cc1)c2cnc([nH]2)CNc3ccc(c(c3)OCc4cccnc4)C(=N)N"  
#
_pdbx_chem_comp_identifier.comp_id          J08
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "4-[(5-phenyl-1~{H}-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
J08  "Create component"  2019-01-10  EBI   
J08  "Initial release"   2019-05-08  RCSB  
##
