data_J8U
#

_chem_comp.id                                   J8U
_chem_comp.name                                 "4-[(~{Z})-1-cyano-2-[4-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethenyl]benzenecarbonitrile"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H22 N4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-04-26
_chem_comp.pdbx_modified_date                   2021-11-19
_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                       330.426
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    J8U
_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       7EON
_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
J8U  C10  C1   C  0  1  N  N  N  29.988   8.154   1.104   4.893   2.642  -0.076  C10  J8U   1  
J8U  C13  C2   C  0  1  Y  N  N  31.858  16.665   3.376  -3.528  -0.044   0.143  C13  J8U   2  
J8U  C17  C3   C  0  1  Y  N  N  31.032  18.892   3.046  -5.763   0.821   0.079  C17  J8U   3  
J8U  C20  C4   C  0  1  Y  N  N  32.783  17.135   4.293  -3.990  -1.293  -0.279  C20  J8U   4  
J8U  C21  C5   C  0  1  N  N  N  32.060  20.867   4.258  -7.625  -0.635  -0.569  C21  J8U   5  
J8U  C24  C6   C  0  1  N  N  N  26.277   7.028  -0.916   6.811  -2.413  -1.399  C24  J8U   6  
J8U  C01  C7   C  0  1  Y  N  N  29.516  11.810   0.204   2.097   2.409  -0.344  C01  J8U   7  
J8U  C02  C8   C  0  1  Y  N  N  30.035  10.698   0.845   2.826   1.288   0.044  C02  J8U   8  
J8U  C03  C9   C  0  1  Y  N  N  30.901  10.870   1.912   2.177   0.081   0.292  C03  J8U   9  
J8U  C04  C10  C  0  1  Y  N  N  31.247  12.154   2.331   0.821  -0.008   0.156  C04  J8U  10  
J8U  C05  C11  C  0  1  Y  N  N  30.743  13.275   1.680   0.082   1.118  -0.234  C05  J8U  11  
J8U  C06  C12  C  0  1  Y  N  N  29.861  13.084   0.623   0.740   2.330  -0.482  C06  J8U  12  
J8U  C08  C13  C  0  1  N  N  N  28.800   9.272  -0.800   4.977   0.196   0.593  C08  J8U  13  
J8U  C09  C14  C  0  1  N  N  N  27.341   9.082  -0.378   5.409  -0.587  -0.649  C09  J8U  14  
J8U  C11  C15  C  0  1  N  N  N  31.039  14.730   2.096  -1.374   1.027  -0.382  C11  J8U  15  
J8U  C12  C16  C  0  1  N  N  N  31.770  15.170   3.112  -2.086   0.163   0.396  C12  J8U  16  
J8U  C14  C17  C  0  1  N  N  N  32.520  14.263   4.091  -1.437  -0.544   1.460  C14  J8U  17  
J8U  C16  C18  C  0  1  Y  N  N  30.968  17.537   2.766  -4.426   1.011   0.319  C16  J8U  18  
J8U  C18  C19  C  0  1  Y  N  N  31.981  19.372   3.949  -6.227  -0.432  -0.333  C18  J8U  19  
J8U  C19  C20  C  0  1  Y  N  N  32.854  18.490   4.571  -5.327  -1.486  -0.515  C19  J8U  20  
J8U  C25  C21  C  0  1  N  N  N  25.369   9.104  -1.705   5.337  -2.718   0.497  C25  J8U  21  
J8U  N07  N1   N  0  1  N  N  N  29.631   9.375   0.387   4.208   1.374   0.184  N07  J8U  22  
J8U  N15  N2   N  0  1  N  N  N  33.071  13.585   4.821  -0.922  -1.104   2.303  N15  J8U  23  
J8U  N22  N3   N  0  1  N  N  N  32.105  21.979   4.476  -8.734  -0.796  -0.757  N22  J8U  24  
J8U  N23  N4   N  0  1  N  N  N  26.588   8.369  -1.397   6.180  -1.768  -0.240  N23  J8U  25  
J8U  H1   H1   H  0  1  N  N  N  30.615   8.408   1.971   5.180   2.691  -1.127  H1   J8U  26  
J8U  H2   H2   H  0  1  N  N  N  29.073   7.650   1.448   4.225   3.471   0.157  H2   J8U  27  
J8U  H3   H3   H  0  1  N  N  N  30.545   7.484   0.432   5.785   2.708   0.547  H3   J8U  28  
J8U  H4   H4   H  0  1  N  N  N  30.348  19.576   2.566  -6.458   1.636   0.220  H4   J8U  29  
J8U  H5   H5   H  0  1  N  N  N  33.449  16.446   4.791  -3.294  -2.107  -0.420  H5   J8U  30  
J8U  H6   H6   H  0  1  N  N  N  27.211   6.493  -0.690   6.040  -2.726  -2.104  H6   J8U  31  
J8U  H7   H7   H  0  1  N  N  N  25.665   7.098  -0.004   7.484  -1.707  -1.886  H7   J8U  32  
J8U  H8   H8   H  0  1  N  N  N  25.719   6.481  -1.690   7.375  -3.284  -1.068  H8   J8U  33  
J8U  H9   H9   H  0  1  N  N  N  28.838  11.683  -0.627   2.604   3.344  -0.531  H9   J8U  34  
J8U  H10  H10  H  0  1  N  N  N  31.309  10.009   2.420   2.747  -0.786   0.592  H10  J8U  35  
J8U  H11  H11  H  0  1  N  N  N  31.914  12.280   3.171   0.318  -0.945   0.349  H11  J8U  36  
J8U  H12  H12  H  0  1  N  N  N  29.438  13.942   0.121   0.175   3.200  -0.783  H12  J8U  37  
J8U  H13  H13  H  0  1  N  N  N  29.124   8.410  -1.402   4.359  -0.440   1.227  H13  J8U  38  
J8U  H14  H14  H  0  1  N  N  N  28.894  10.192  -1.396   5.860   0.513   1.147  H14  J8U  39  
J8U  H15  H15  H  0  1  N  N  N  26.882  10.069  -0.218   4.525  -0.904  -1.204  H15  J8U  40  
J8U  H16  H16  H  0  1  N  N  N  27.310   8.507   0.559   6.027   0.049  -1.283  H16  J8U  41  
J8U  H17  H17  H  0  1  N  N  N  30.591  15.493   1.477  -1.882   1.645  -1.107  H17  J8U  42  
J8U  H18  H18  H  0  1  N  N  N  30.228  17.161   2.075  -4.068   1.976   0.646  H18  J8U  43  
J8U  H19  H19  H  0  1  N  N  N  33.588  18.860   5.271  -5.684  -2.451  -0.841  H19  J8U  44  
J8U  H20  H20  H  0  1  N  N  N  25.628  10.111  -2.065   5.948  -3.550   0.849  H20  J8U  45  
J8U  H21  H21  H  0  1  N  N  N  24.806   8.570  -2.484   4.882  -2.215   1.350  H21  J8U  46  
J8U  H22  H22  H  0  1  N  N  N  24.752   9.187  -0.798   4.554  -3.096  -0.161  H22  J8U  47  
#   #
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
J8U  C25  N23  SING  N  N   1  
J8U  N23  C24  SING  N  N   2  
J8U  N23  C09  SING  N  N   3  
J8U  C08  C09  SING  N  N   4  
J8U  C08  N07  SING  N  N   5  
J8U  C01  C06  DOUB  Y  N   6  
J8U  C01  C02  SING  Y  N   7  
J8U  N07  C02  SING  N  N   8  
J8U  N07  C10  SING  N  N   9  
J8U  C06  C05  SING  Y  N  10  
J8U  C02  C03  DOUB  Y  N  11  
J8U  C05  C11  SING  N  N  12  
J8U  C05  C04  DOUB  Y  N  13  
J8U  C03  C04  SING  Y  N  14  
J8U  C11  C12  DOUB  N  Z  15  
J8U  C16  C17  DOUB  Y  N  16  
J8U  C16  C13  SING  Y  N  17  
J8U  C17  C18  SING  Y  N  18  
J8U  C12  C13  SING  N  N  19  
J8U  C12  C14  SING  N  N  20  
J8U  C13  C20  DOUB  Y  N  21  
J8U  C18  C21  SING  N  N  22  
J8U  C18  C19  DOUB  Y  N  23  
J8U  C14  N15  TRIP  N  N  24  
J8U  C21  N22  TRIP  N  N  25  
J8U  C20  C19  SING  Y  N  26  
J8U  C10  H1   SING  N  N  27  
J8U  C10  H2   SING  N  N  28  
J8U  C10  H3   SING  N  N  29  
J8U  C17  H4   SING  N  N  30  
J8U  C20  H5   SING  N  N  31  
J8U  C24  H6   SING  N  N  32  
J8U  C24  H7   SING  N  N  33  
J8U  C24  H8   SING  N  N  34  
J8U  C01  H9   SING  N  N  35  
J8U  C03  H10  SING  N  N  36  
J8U  C04  H11  SING  N  N  37  
J8U  C06  H12  SING  N  N  38  
J8U  C08  H13  SING  N  N  39  
J8U  C08  H14  SING  N  N  40  
J8U  C09  H15  SING  N  N  41  
J8U  C09  H16  SING  N  N  42  
J8U  C11  H17  SING  N  N  43  
J8U  C16  H18  SING  N  N  44  
J8U  C19  H19  SING  N  N  45  
J8U  C25  H20  SING  N  N  46  
J8U  C25  H21  SING  N  N  47  
J8U  C25  H22  SING  N  N  48  
#   #
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
J8U  InChI             InChI                 1.03   "InChI=1S/C21H22N4/c1-24(2)12-13-25(3)21-10-6-17(7-11-21)14-20(16-23)19-8-4-18(15-22)5-9-19/h4-11,14H,12-13H2,1-3H3/b20-14+"  
J8U  InChIKey          InChI                 1.03   BCLYGBLOTWSFBR-XSFVSMFZSA-N  
J8U  SMILES_CANONICAL  CACTVS                3.385  "CN(C)CCN(C)c1ccc(cc1)\C=C(C#N)\c2ccc(cc2)C#N"  
J8U  SMILES            CACTVS                3.385  "CN(C)CCN(C)c1ccc(cc1)C=C(C#N)c2ccc(cc2)C#N"  
J8U  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN(C)CCN(C)c1ccc(cc1)/C=C(\C#N)/c2ccc(cc2)C#N"  
J8U  SMILES            "OpenEye OEToolkits"  2.0.7  "CN(C)CCN(C)c1ccc(cc1)C=C(C#N)c2ccc(cc2)C#N"  
#
_pdbx_chem_comp_identifier.comp_id          J8U
_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       "4-[(~{Z})-1-cyano-2-[4-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethenyl]benzenecarbonitrile"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
J8U  "Create component"  2021-04-26  PDBJ  
J8U  "Initial release"   2021-11-24  RCSB  
##
