data_EJU
#

_chem_comp.id                                   EJU
_chem_comp.name                                 "8-[4-[(dimethylamino)methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H25 N5 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-01-08
_chem_comp.pdbx_modified_date                   2021-07-02
_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                       387.478
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EJU
_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       6LO2
_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
EJU  C1   C1   C  0  1  Y  N  N  34.227  -10.071  -31.881  -1.306   0.138  -0.089  C1   EJU   1  
EJU  C2   C2   C  0  1  Y  N  N  34.567  -11.278  -32.672  -0.574   1.343   0.046  C2   EJU   2  
EJU  C11  C3   C  0  1  Y  N  N  33.643   -7.635  -32.222  -3.552   0.816  -0.931  C11  EJU   3  
EJU  C12  C4   C  0  1  Y  N  N  33.941   -6.312  -32.570  -4.928   0.814  -0.827  C12  EJU   4  
EJU  C13  C5   C  0  1  Y  N  N  35.265   -5.959  -32.893  -5.545   0.148   0.217  C13  EJU   5  
EJU  C14  C6   C  0  1  Y  N  N  36.266   -6.964  -32.929  -4.788  -0.519   1.163  C14  EJU   6  
EJU  C15  C7   C  0  1  Y  N  N  35.942   -8.311  -32.634  -3.411  -0.525   1.070  C15  EJU   7  
EJU  C16  C8   C  0  1  N  N  N  35.574   -4.487  -33.244  -7.048   0.150   0.324  C16  EJU   8  
EJU  C18  C9   C  0  1  N  N  N  36.775   -2.423  -32.468  -7.199  -2.264   0.228  C18  EJU   9  
EJU  C19  C10  C  0  1  N  N  N  34.773   -3.178  -31.247  -9.054  -0.904  -0.529  C19  EJU  10  
EJU  C20  C11  C  0  1  Y  N  N  30.182  -13.095  -29.272   5.758  -0.675   0.507  C20  EJU  11  
EJU  C21  C12  C  0  1  Y  N  N  28.802  -12.883  -29.521   7.121  -0.424   0.450  C21  EJU  12  
EJU  C22  C13  C  0  1  Y  N  N  28.131  -13.653  -30.480   7.754  -0.329  -0.774  C22  EJU  13  
EJU  C23  C14  C  0  1  Y  N  N  28.797  -14.678  -31.183   7.030  -0.484  -1.942  C23  EJU  14  
EJU  C24  C15  C  0  1  Y  N  N  30.159  -14.894  -30.930   5.672  -0.734  -1.888  C24  EJU  15  
EJU  C25  C16  C  0  1  Y  N  N  30.853  -14.125  -29.976   5.035  -0.835  -0.666  C25  EJU  16  
EJU  C26  C17  C  0  1  N  N  N  32.350  -14.433  -29.730   3.554  -1.108  -0.608  C26  EJU  17  
EJU  C29  C18  C  0  1  N  N  N  30.347  -11.188  -27.639   5.940  -0.598   2.876  C29  EJU  18  
EJU  N3   N1   N  0  1  Y  N  N  34.216  -12.463  -32.258   0.796   1.321  -0.049  N3   EJU  19  
EJU  C4   C19  C  0  1  Y  N  N  33.518  -12.756  -31.151   1.458   0.146  -0.274  C4   EJU  20  
EJU  C5   C20  C  0  1  Y  N  N  33.173  -11.691  -30.380   0.773  -1.025  -0.408  C5   EJU  21  
EJU  C6   C21  C  0  1  Y  N  N  33.531  -10.299  -30.739  -0.620  -1.044  -0.316  C6   EJU  22  
EJU  C7   C22  C  0  1  Y  N  N  34.616   -8.657  -32.292  -2.783   0.140   0.017  C7   EJU  23  
EJU  N8   N2   N  0  1  Y  N  N  35.212  -11.270  -33.781  -0.923   2.599   0.262  N8   EJU  24  
EJU  N9   N3   N  0  1  Y  N  N  35.279  -12.632  -34.152   0.130   3.338   0.304  N9   EJU  25  
EJU  C10  C23  C  0  1  Y  N  N  34.674  -13.233  -33.204   1.201   2.612   0.121  C10  EJU  26  
EJU  N17  N4   N  0  1  N  N  N  35.927   -3.594  -32.095  -7.593  -1.000  -0.409  N17  EJU  27  
EJU  N27  N5   N  0  1  N  N  N  33.191  -14.014  -30.850   2.836   0.146  -0.367  N27  EJU  28  
EJU  O28  O1   O  0  1  N  N  N  30.882  -12.355  -28.290   5.132  -0.768   1.710  O28  EJU  29  
EJU  H1   H1   H  0  1  N  N  N  32.644   -7.880  -31.892  -3.072   1.336  -1.747  H1   EJU  30  
EJU  H2   H2   H  0  1  N  N  N  33.160   -5.567  -32.591  -5.525   1.334  -1.562  H2   EJU  31  
EJU  H3   H3   H  0  1  N  N  N  37.282   -6.700  -33.183  -5.275  -1.037   1.976  H3   EJU  32  
EJU  H4   H4   H  0  1  N  N  N  36.707   -9.072  -32.671  -2.821  -1.046   1.810  H4   EJU  33  
EJU  H5   H5   H  0  1  N  N  N  36.420   -4.480  -33.947  -7.338   0.083   1.373  H5   EJU  34  
EJU  H6   H6   H  0  1  N  N  N  34.685   -4.065  -33.736  -7.442   1.073  -0.103  H6   EJU  35  
EJU  H7   H7   H  0  1  N  N  N  36.987   -1.823  -31.571  -7.577  -2.290   1.250  H7   EJU  36  
EJU  H8   H8   H  0  1  N  N  N  37.721   -2.779  -32.903  -7.615  -3.100  -0.335  H8   EJU  37  
EJU  H9   H9   H  0  1  N  N  N  36.242   -1.805  -33.206  -6.112  -2.341   0.241  H9   EJU  38  
EJU  H10  H10  H  0  1  N  N  N  35.130   -2.528  -30.434  -9.315   0.008  -1.066  H10  EJU  39  
EJU  H11  H11  H  0  1  N  N  N  34.045   -2.629  -31.862  -9.431  -1.769  -1.075  H11  EJU  40  
EJU  H12  H12  H  0  1  N  N  N  34.293   -4.070  -30.819  -9.499  -0.881   0.466  H12  EJU  41  
EJU  H13  H13  H  0  1  N  N  N  28.266  -12.125  -28.969   7.687  -0.303   1.362  H13  EJU  42  
EJU  H14  H14  H  0  1  N  N  N  27.088  -13.459  -30.684   8.815  -0.134  -0.819  H14  EJU  43  
EJU  H15  H15  H  0  1  N  N  N  28.268  -15.285  -31.903   7.526  -0.405  -2.898  H15  EJU  44  
EJU  H16  H16  H  0  1  N  N  N  30.685  -15.663  -31.476   5.108  -0.855  -2.801  H16  EJU  45  
EJU  H17  H17  H  0  1  N  N  N  32.469  -15.517  -29.583   3.226  -1.538  -1.554  H17  EJU  46  
EJU  H18  H18  H  0  1  N  N  N  32.677  -13.902  -28.824   3.344  -1.807   0.202  H18  EJU  47  
EJU  H19  H19  H  0  1  N  N  N  31.083  -10.798  -26.921   6.721  -1.358   2.892  H19  EJU  48  
EJU  H20  H20  H  0  1  N  N  N  30.126  -10.417  -28.392   6.398   0.392   2.860  H20  EJU  49  
EJU  H21  H21  H  0  1  N  N  N  29.422  -11.457  -27.107   5.319  -0.696   3.766  H21  EJU  50  
EJU  H22  H22  H  0  1  N  N  N  32.617  -11.866  -29.471   1.312  -1.944  -0.585  H22  EJU  51  
EJU  H23  H23  H  0  1  N  N  N  33.242   -9.477  -30.101  -1.159  -1.974  -0.421  H23  EJU  52  
EJU  H24  H24  H  0  1  N  N  N  34.550  -14.306  -33.186   2.220   2.968   0.107  H24  EJU  53  
EJU  H26  H26  H  0  1  N  N  N  32.738  -14.371  -31.667   3.328   0.977  -0.273  H26  EJU  54  
#   #
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
EJU  N9   N8   SING  Y  N   1  
EJU  N9   C10  DOUB  Y  N   2  
EJU  N8   C2   DOUB  Y  N   3  
EJU  C16  C13  SING  N  N   4  
EJU  C16  N17  SING  N  N   5  
EJU  C10  N3   SING  Y  N   6  
EJU  C14  C13  DOUB  Y  N   7  
EJU  C14  C15  SING  Y  N   8  
EJU  C13  C12  SING  Y  N   9  
EJU  C2   N3   SING  Y  N  10  
EJU  C2   C1   SING  Y  N  11  
EJU  C15  C7   DOUB  Y  N  12  
EJU  C12  C11  DOUB  Y  N  13  
EJU  C18  N17  SING  N  N  14  
EJU  C7   C11  SING  Y  N  15  
EJU  C7   C1   SING  N  N  16  
EJU  N3   C4   SING  Y  N  17  
EJU  N17  C19  SING  N  N  18  
EJU  C1   C6   DOUB  Y  N  19  
EJU  C23  C24  DOUB  Y  N  20  
EJU  C23  C22  SING  Y  N  21  
EJU  C4   N27  SING  N  N  22  
EJU  C4   C5   DOUB  Y  N  23  
EJU  C24  C25  SING  Y  N  24  
EJU  N27  C26  SING  N  N  25  
EJU  C6   C5   SING  Y  N  26  
EJU  C22  C21  DOUB  Y  N  27  
EJU  C25  C26  SING  N  N  28  
EJU  C25  C20  DOUB  Y  N  29  
EJU  C21  C20  SING  Y  N  30  
EJU  C20  O28  SING  N  N  31  
EJU  O28  C29  SING  N  N  32  
EJU  C11  H1   SING  N  N  33  
EJU  C12  H2   SING  N  N  34  
EJU  C14  H3   SING  N  N  35  
EJU  C15  H4   SING  N  N  36  
EJU  C16  H5   SING  N  N  37  
EJU  C16  H6   SING  N  N  38  
EJU  C18  H7   SING  N  N  39  
EJU  C18  H8   SING  N  N  40  
EJU  C18  H9   SING  N  N  41  
EJU  C19  H10  SING  N  N  42  
EJU  C19  H11  SING  N  N  43  
EJU  C19  H12  SING  N  N  44  
EJU  C21  H13  SING  N  N  45  
EJU  C22  H14  SING  N  N  46  
EJU  C23  H15  SING  N  N  47  
EJU  C24  H16  SING  N  N  48  
EJU  C26  H17  SING  N  N  49  
EJU  C26  H18  SING  N  N  50  
EJU  C29  H19  SING  N  N  51  
EJU  C29  H20  SING  N  N  52  
EJU  C29  H21  SING  N  N  53  
EJU  C5   H22  SING  N  N  54  
EJU  C6   H23  SING  N  N  55  
EJU  C10  H24  SING  N  N  56  
EJU  N27  H26  SING  N  N  57  
#   #
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
EJU  InChI             InChI                 1.03   "InChI=1S/C23H25N5O/c1-27(2)15-17-8-10-18(11-9-17)20-12-13-22(28-16-25-26-23(20)28)24-14-19-6-4-5-7-21(19)29-3/h4-13,16,24H,14-15H2,1-3H3"  
EJU  InChIKey          InChI                 1.03   QKLHJAGJPBYRBR-UHFFFAOYSA-N  
EJU  SMILES_CANONICAL  CACTVS                3.385  "COc1ccccc1CNc2ccc(c3ccc(CN(C)C)cc3)c4nncn24"  
EJU  SMILES            CACTVS                3.385  "COc1ccccc1CNc2ccc(c3ccc(CN(C)C)cc3)c4nncn24"  
EJU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN(C)Cc1ccc(cc1)c2ccc(n3c2nnc3)NCc4ccccc4OC"  
EJU  SMILES            "OpenEye OEToolkits"  2.0.7  "CN(C)Cc1ccc(cc1)c2ccc(n3c2nnc3)NCc4ccccc4OC"  
#
_pdbx_chem_comp_identifier.comp_id          EJU
_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       "8-[4-[(dimethylamino)methyl]phenyl]-~{N}-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
EJU  "Create component"  2020-01-08  PDBJ  
EJU  "Initial release"   2021-07-07  RCSB  
##
