data_EJE
#

_chem_comp.id                                   EJE
_chem_comp.name                                 "[4-[5-(7-fluoranylquinolin-4-yl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methanamine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H21 F N4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-03-23
_chem_comp.pdbx_modified_date                   2019-06-21
_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                       360.427
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EJE
_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       6G2O
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
EJE  C4   C1   C  0  1  Y  N  N  -5.268   7.893  -24.228  -3.696  -1.319  -0.230  C4   EJE   1  
EJE  C5   C2   C  0  1  Y  N  N  -6.219   7.709  -23.233  -3.567  -0.420   0.813  C5   EJE   2  
EJE  C6   C3   C  0  1  Y  N  N  -5.875   7.350  -21.933  -2.653   0.610   0.732  C6   EJE   3  
EJE  C7   C4   C  0  1  N  N  N  -5.680   8.277  -25.623  -4.701  -2.438  -0.137  C7   EJE   4  
EJE  C8   C5   C  0  1  Y  N  N  -4.122   6.710  -20.263  -0.873   1.846  -0.500  C8   EJE   5  
EJE  C10  C6   C  0  1  Y  N  N  -3.417   7.376  -19.286   0.390   1.871   0.071  C10  EJE   6  
EJE  C13  C7   C  0  1  N  N  N  -2.726   6.687  -16.886   2.271   3.573   0.103  C13  EJE   7  
EJE  C17  C8   C  0  1  Y  N  N  -3.182  11.094  -19.191   1.369  -0.321   2.969  C17  EJE   8  
EJE  C20  C9   C  0  1  Y  N  N  -1.006  10.330  -19.144   2.488  -1.163   1.118  C20  EJE   9  
EJE  C21  C10  C  0  1  Y  N  N  -1.427   8.971  -19.188   1.920  -0.171   0.281  C21  EJE  10  
EJE  C22  C11  C  0  1  Y  N  N  -0.433   7.953  -19.190   2.236  -0.143  -1.081  C22  EJE  11  
EJE  C24  C12  C  0  1  Y  N  N   1.267   9.595  -19.073   3.653  -2.053  -0.775  C24  EJE  12  
EJE  C1   C13  C  0  1  Y  N  N  -4.513   7.140  -21.630  -1.857   0.743  -0.406  C1   EJE  13  
EJE  C12  C14  C  0  1  Y  N  N  -4.012   5.365  -18.583   0.029   3.745  -1.017  C12  EJE  14  
EJE  C14  C15  C  0  1  Y  N  N  -2.840   8.737  -19.263   1.016   0.813   0.880  C14  EJE  15  
EJE  C16  C16  C  0  1  Y  N  N  -3.701   9.812  -19.281   0.761   0.694   2.247  C16  EJE  16  
EJE  C18  C17  C  0  1  N  N  N  -6.974   7.195  -20.911  -2.514   1.589   1.869  C18  EJE  17  
EJE  C2   C18  C  0  1  Y  N  N  -3.529   7.289  -22.632  -1.991  -0.167  -1.455  C2   EJE  18  
EJE  C23  C19  C  0  1  Y  N  N   0.893   8.266  -19.097   3.091  -1.074  -1.593  C23  EJE  19  
EJE  C25  C20  C  0  1  Y  N  N   0.377  10.623  -19.086   3.365  -2.106   0.558  C25  EJE  20  
EJE  C27  C21  C  0  1  N  N  N  -2.055   7.098  -22.373  -1.135  -0.030  -2.688  C27  EJE  21  
EJE  C3   C22  C  0  1  Y  N  N  -3.934   7.680  -23.906  -2.909  -1.192  -1.361  C3   EJE  22  
EJE  F26  F1   F  0  1  N  N  N   2.594   9.879  -18.958   4.497  -2.963  -1.309  F26  EJE  23  
EJE  N11  N1   N  0  1  Y  N  N  -4.475   5.443  -19.812  -1.041   3.011  -1.150  N11  EJE  24  
EJE  N15  N2   N  0  1  Y  N  N  -1.890  11.384  -19.150   2.184  -1.189   2.420  N15  EJE  25  
EJE  N19  N3   N  0  1  N  N  N  -4.805   9.323  -26.214  -4.068  -3.616   0.469  N19  EJE  26  
EJE  N9   N4   N  0  1  Y  N  N  -3.346   6.474  -18.192   0.941   3.086  -0.271  N9   EJE  27  
EJE  H1   H1   H  0  1  N  N  N  -7.262   7.849  -23.476  -4.185  -0.524   1.693  H1   EJE  28  
EJE  H2   H2   H  0  1  N  N  N  -6.712   8.658  -25.593  -5.543  -2.120   0.478  H2   EJE  29  
EJE  H3   H3   H  0  1  N  N  N  -5.638   7.382  -26.261  -5.057  -2.691  -1.136  H3   EJE  30  
EJE  H4   H4   H  0  1  N  N  N  -2.849   5.785  -16.269   2.994   3.275  -0.656  H4   EJE  31  
EJE  H5   H5   H  0  1  N  N  N  -1.654   6.896  -17.019   2.252   4.660   0.180  H5   EJE  32  
EJE  H6   H6   H  0  1  N  N  N  -3.207   7.541  -16.387   2.557   3.146   1.064  H6   EJE  33  
EJE  H7   H7   H  0  1  N  N  N  -3.881  11.916  -19.151   1.165  -0.398   4.027  H7   EJE  34  
EJE  H8   H8   H  0  1  N  N  N  -0.731   6.918  -19.266   1.806   0.611  -1.723  H8   EJE  35  
EJE  H9   H9   H  0  1  N  N  N  -4.150   4.501  -17.950   0.164   4.731  -1.438  H9   EJE  36  
EJE  H10  H10  H  0  1  N  N  N  -4.767   9.658  -19.364   0.095   1.388   2.738  H10  EJE  37  
EJE  H11  H11  H  0  1  N  N  N  -7.336   6.156  -20.916  -1.788   1.210   2.588  H11  EJE  38  
EJE  H12  H12  H  0  1  N  N  N  -6.584   7.442  -19.913  -2.175   2.550   1.482  H12  EJE  39  
EJE  H13  H13  H  0  1  N  N  N  -7.803   7.874  -21.159  -3.480   1.715   2.359  H13  EJE  40  
EJE  H14  H14  H  0  1  N  N  N   1.638   7.486  -19.043   3.335  -1.053  -2.645  H14  EJE  41  
EJE  H15  H15  H  0  1  N  N  N   0.720  11.646  -19.053   3.809  -2.870   1.179  H15  EJE  42  
EJE  H16  H16  H  0  1  N  N  N  -1.612   8.052  -22.050  -0.174  -0.516  -2.519  H16  EJE  43  
EJE  H17  H17  H  0  1  N  N  N  -1.916   6.343  -21.585  -1.637  -0.500  -3.533  H17  EJE  44  
EJE  H18  H18  H  0  1  N  N  N  -1.562   6.759  -23.296  -0.974   1.027  -2.903  H18  EJE  45  
EJE  H19  H19  H  0  1  N  N  N  -3.184   7.823  -24.670  -3.014  -1.897  -2.173  H19  EJE  46  
EJE  H20  H20  H  0  1  N  N  N  -5.121   9.540  -27.137  -4.722  -4.381   0.543  H20  EJE  47  
EJE  H21  H21  H  0  1  N  N  N  -4.840  10.146  -25.647  -3.246  -3.892  -0.048  H21  EJE  48  
#   #
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
EJE  N19  C7   SING  N  N   1  
EJE  C7   C4   SING  N  N   2  
EJE  C4   C3   DOUB  Y  N   3  
EJE  C4   C5   SING  Y  N   4  
EJE  C3   C2   SING  Y  N   5  
EJE  C5   C6   DOUB  Y  N   6  
EJE  C2   C27  SING  N  N   7  
EJE  C2   C1   DOUB  Y  N   8  
EJE  C6   C1   SING  Y  N   9  
EJE  C6   C18  SING  N  N  10  
EJE  C1   C8   SING  N  N  11  
EJE  C8   N11  SING  Y  N  12  
EJE  C8   C10  DOUB  Y  N  13  
EJE  N11  C12  DOUB  Y  N  14  
EJE  C10  C14  SING  N  N  15  
EJE  C10  N9   SING  Y  N  16  
EJE  C16  C14  DOUB  Y  N  17  
EJE  C16  C17  SING  Y  N  18  
EJE  C14  C21  SING  Y  N  19  
EJE  C17  N15  DOUB  Y  N  20  
EJE  C22  C21  DOUB  Y  N  21  
EJE  C22  C23  SING  Y  N  22  
EJE  C21  C20  SING  Y  N  23  
EJE  N15  C20  SING  Y  N  24  
EJE  C20  C25  DOUB  Y  N  25  
EJE  C23  C24  DOUB  Y  N  26  
EJE  C25  C24  SING  Y  N  27  
EJE  C24  F26  SING  N  N  28  
EJE  C12  N9   SING  Y  N  29  
EJE  N9   C13  SING  N  N  30  
EJE  C5   H1   SING  N  N  31  
EJE  C7   H2   SING  N  N  32  
EJE  C7   H3   SING  N  N  33  
EJE  C13  H4   SING  N  N  34  
EJE  C13  H5   SING  N  N  35  
EJE  C13  H6   SING  N  N  36  
EJE  C17  H7   SING  N  N  37  
EJE  C22  H8   SING  N  N  38  
EJE  C12  H9   SING  N  N  39  
EJE  C16  H10  SING  N  N  40  
EJE  C18  H11  SING  N  N  41  
EJE  C18  H12  SING  N  N  42  
EJE  C18  H13  SING  N  N  43  
EJE  C23  H14  SING  N  N  44  
EJE  C25  H15  SING  N  N  45  
EJE  C27  H16  SING  N  N  46  
EJE  C27  H17  SING  N  N  47  
EJE  C27  H18  SING  N  N  48  
EJE  C3   H19  SING  N  N  49  
EJE  N19  H20  SING  N  N  50  
EJE  N19  H21  SING  N  N  51  
#   #
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
EJE  InChI             InChI                 1.03   "InChI=1S/C22H21FN4/c1-13-8-15(11-24)9-14(2)20(13)21-22(27(3)12-26-21)18-6-7-25-19-10-16(23)4-5-17(18)19/h4-10,12H,11,24H2,1-3H3"  
EJE  InChIKey          InChI                 1.03   WOAOENGFAAUUGT-UHFFFAOYSA-N  
EJE  SMILES_CANONICAL  CACTVS                3.385  "Cn1cnc(c1c2ccnc3cc(F)ccc23)c4c(C)cc(CN)cc4C"  
EJE  SMILES            CACTVS                3.385  "Cn1cnc(c1c2ccnc3cc(F)ccc23)c4c(C)cc(CN)cc4C"  
EJE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1cc(cc(c1c2c(n(cn2)C)c3ccnc4c3ccc(c4)F)C)CN"  
EJE  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1cc(cc(c1c2c(n(cn2)C)c3ccnc4c3ccc(c4)F)C)CN"  
#
_pdbx_chem_comp_identifier.comp_id          EJE
_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-(7-fluoranylquinolin-4-yl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methanamine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
EJE  "Create component"  2018-03-23  RCSB  
EJE  "Initial release"   2019-06-26  RCSB  
##
