data_JE6
#

_chem_comp.id                                   JE6
_chem_comp.name                                 "~{N}-[4-[(3~{S})-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-6-methyl-pyridin-2-yl]-2-phenyl-ethanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H22 N4 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-05-24
_chem_comp.pdbx_modified_date                   2022-03-04
_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                       374.436
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JE6
_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       7EVU
_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
JE6  C4   C1   C  0  1  Y  N  N   2.472  18.142  -11.233  -0.277   0.853  -0.053  C4   JE6   1  
JE6  C14  C2   C  0  1  N  N  N   1.466  19.931   -9.252  -3.023   1.888   0.058  C14  JE6   2  
JE6  C5   C3   C  0  1  Y  N  N   2.991  17.254  -12.171   1.008   0.331  -0.098  C5   JE6   3  
JE6  C6   C4   C  0  1  N  N  N   1.224  15.527  -11.980   3.354   0.701  -0.119  C6   JE6   4  
JE6  C11  C5   C  0  1  Y  N  N  -0.400  13.225  -16.129   8.151  -0.622   0.097  C11  JE6   5  
JE6  C7   C6   C  0  1  N  N  N   1.041  14.031  -12.159   4.532   1.640  -0.090  C7   JE6   6  
JE6  C8   C7   C  0  1  Y  N  N   0.510  13.720  -13.542   5.809   0.842  -0.024  C8   JE6   7  
JE6  C9   C8   C  0  1  Y  N  N   1.134  12.778  -14.342   6.442   0.454  -1.190  C9   JE6   8  
JE6  C10  C9   C  0  1  Y  N  N   0.692  12.541  -15.635   7.613  -0.278  -1.129  C10  JE6   9  
JE6  C12  C10  C  0  1  Y  N  N  -1.049  14.135  -15.331   7.518  -0.233   1.263  C12  JE6  10  
JE6  C13  C11  C  0  1  Y  N  N  -0.596  14.386  -14.047   6.347   0.499   1.202  C13  JE6  11  
JE6  C3   C12  C  0  1  Y  N  N   3.108  19.368  -11.103  -1.357  -0.020   0.027  C3   JE6  12  
JE6  C1   C13  C  0  1  Y  N  N   4.654  18.718  -12.801   0.204  -1.833   0.000  C1   JE6  13  
JE6  C15  C14  C  0  1  N  N  N   1.111  21.253   -8.542  -4.480   1.955   0.567  C15  JE6  14  
JE6  C16  C15  C  0  1  N  N  S   2.473  21.990   -8.528  -5.004   0.545   0.208  C16  JE6  15  
JE6  C17  C16  C  0  1  N  N  N   2.405  23.459   -8.499  -5.924   0.058   1.249  C17  JE6  16  
JE6  C18  C17  C  0  1  N  N  N   3.387  21.515   -7.347  -5.700   0.563  -1.154  C18  JE6  17  
JE6  C19  C18  C  0  1  N  N  N   3.330  22.169   -5.997  -7.215   0.353  -1.176  C19  JE6  18  
JE6  C2   C19  C  0  1  Y  N  N   4.200  19.673  -11.898  -1.101  -1.391   0.054  C2   JE6  19  
JE6  C20  C20  C  0  1  N  N  N   4.550  22.327   -6.853  -6.282  -0.755  -1.668  C20  JE6  20  
JE6  C21  C21  C  0  1  N  N  N   3.162  21.495   -9.786  -3.759  -0.312   0.159  C21  JE6  21  
JE6  O1   O1   O  0  1  N  N  N   4.010  22.077  -10.420  -3.749  -1.525   0.186  O1   JE6  22  
JE6  N    N1   N  0  1  N  N  N   2.456  15.974  -12.331   2.101   1.194  -0.178  N    JE6  23  
JE6  C    C22  C  0  1  N  N  N   5.862  18.953  -13.638   0.489  -3.312   0.028  C    JE6  24  
JE6  O    O2   O  0  1  N  N  N   0.320  16.239  -11.551   3.533  -0.498  -0.089  O    JE6  25  
JE6  N1   N2   N  0  1  Y  N  N   4.049  17.524  -12.941   1.207  -0.978  -0.065  N1   JE6  26  
JE6  N2   N3   N  0  1  N  N  N   2.616  20.292  -10.107  -2.665   0.465   0.080  N2   JE6  27  
JE6  N3   N4   N  0  1  N  N  N   2.405  24.592   -8.448  -6.635  -0.318   2.052  N3   JE6  28  
JE6  H1   H1   H  0  1  N  N  N   1.611  17.887  -10.632  -0.435   1.921  -0.076  H1   JE6  29  
JE6  H2   H2   H  0  1  N  N  N   0.622  19.573   -9.860  -2.961   2.276  -0.959  H2   JE6  30  
JE6  H3   H3   H  0  1  N  N  N   1.747  19.157   -8.523  -2.366   2.454   0.718  H3   JE6  31  
JE6  H4   H4   H  0  1  N  N  N  -0.742  13.046  -17.137   9.064  -1.197   0.144  H4   JE6  32  
JE6  H5   H5   H  0  1  N  N  N   0.328  13.662  -11.407   4.532   2.252  -0.993  H5   JE6  33  
JE6  H6   H6   H  0  1  N  N  N   2.011  13.530  -12.023   4.461   2.285   0.785  H6   JE6  34  
JE6  H7   H7   H  0  1  N  N  N   1.975  12.221  -13.955   6.022   0.722  -2.148  H7   JE6  35  
JE6  H8   H8   H  0  1  N  N  N   1.203  11.820  -16.256   8.108  -0.582  -2.040  H8   JE6  36  
JE6  H9   H9   H  0  1  N  N  N  -1.917  14.657  -15.707   7.938  -0.501   2.221  H9   JE6  37  
JE6  H10  H10  H  0  1  N  N  N  -1.110  15.109  -13.432   5.852   0.803   2.113  H10  JE6  38  
JE6  H11  H11  H  0  1  N  N  N   0.356  21.820   -9.107  -4.509   2.119   1.644  H11  JE6  39  
JE6  H12  H12  H  0  1  N  N  N   0.745  21.072   -7.521  -5.042   2.726   0.041  H12  JE6  40  
JE6  H13  H13  H  0  1  N  N  N   3.545  20.427   -7.323  -5.275   1.247  -1.890  H13  JE6  41  
JE6  H14  H14  H  0  1  N  N  N   2.661  23.026   -5.829  -7.717   0.202  -0.220  H14  JE6  42  
JE6  H15  H15  H  0  1  N  N  N   3.374  21.554   -5.086  -7.788   0.899  -1.926  H15  JE6  43  
JE6  H16  H16  H  0  1  N  N  N   4.689  20.633  -11.818  -1.916  -2.098   0.107  H16  JE6  44  
JE6  H17  H17  H  0  1  N  N  N   5.489  21.828   -6.570  -6.241  -0.939  -2.741  H17  JE6  45  
JE6  H18  H18  H  0  1  N  N  N   4.776  23.300   -7.313  -6.169  -1.635  -1.035  H18  JE6  46  
JE6  H19  H19  H  0  1  N  N  N   3.058  15.300  -12.759   1.959   2.148  -0.277  H19  JE6  47  
JE6  H20  H20  H  0  1  N  N  N   6.059  18.065  -14.256   0.506  -3.698  -0.991  H20  JE6  48  
JE6  H21  H21  H  0  1  N  N  N   5.693  19.823  -14.290   1.457  -3.487   0.498  H21  JE6  49  
JE6  H22  H22  H  0  1  N  N  N   6.727  19.146  -12.987  -0.289  -3.822   0.597  H22  JE6  50  
#   #
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
JE6  C11  C10  DOUB  Y  N   1  
JE6  C11  C12  SING  Y  N   2  
JE6  C10  C9   SING  Y  N   3  
JE6  C12  C13  DOUB  Y  N   4  
JE6  C9   C8   DOUB  Y  N   5  
JE6  C13  C8   SING  Y  N   6  
JE6  C    C1   SING  N  N   7  
JE6  C8   C7   SING  N  N   8  
JE6  N1   C1   DOUB  Y  N   9  
JE6  N1   C5   SING  Y  N  10  
JE6  C1   C2   SING  Y  N  11  
JE6  N    C5   SING  N  N  12  
JE6  N    C6   SING  N  N  13  
JE6  C5   C4   DOUB  Y  N  14  
JE6  C7   C6   SING  N  N  15  
JE6  C6   O    DOUB  N  N  16  
JE6  C2   C3   DOUB  Y  N  17  
JE6  C4   C3   SING  Y  N  18  
JE6  C3   N2   SING  N  N  19  
JE6  O1   C21  DOUB  N  N  20  
JE6  N2   C21  SING  N  N  21  
JE6  N2   C14  SING  N  N  22  
JE6  C21  C16  SING  N  N  23  
JE6  C14  C15  SING  N  N  24  
JE6  C15  C16  SING  N  N  25  
JE6  C16  C17  SING  N  N  26  
JE6  C16  C18  SING  N  N  27  
JE6  C17  N3   TRIP  N  N  28  
JE6  C18  C20  SING  N  N  29  
JE6  C18  C19  SING  N  N  30  
JE6  C20  C19  SING  N  N  31  
JE6  C4   H1   SING  N  N  32  
JE6  C14  H2   SING  N  N  33  
JE6  C14  H3   SING  N  N  34  
JE6  C11  H4   SING  N  N  35  
JE6  C7   H5   SING  N  N  36  
JE6  C7   H6   SING  N  N  37  
JE6  C9   H7   SING  N  N  38  
JE6  C10  H8   SING  N  N  39  
JE6  C12  H9   SING  N  N  40  
JE6  C13  H10  SING  N  N  41  
JE6  C15  H11  SING  N  N  42  
JE6  C15  H12  SING  N  N  43  
JE6  C18  H13  SING  N  N  44  
JE6  C19  H14  SING  N  N  45  
JE6  C19  H15  SING  N  N  46  
JE6  C2   H16  SING  N  N  47  
JE6  C20  H17  SING  N  N  48  
JE6  C20  H18  SING  N  N  49  
JE6  N    H19  SING  N  N  50  
JE6  C    H20  SING  N  N  51  
JE6  C    H21  SING  N  N  52  
JE6  C    H22  SING  N  N  53  
#   #
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
JE6  InChI             InChI                 1.03   "InChI=1S/C22H22N4O2/c1-15-11-18(26-10-9-22(14-23,21(26)28)17-7-8-17)13-19(24-15)25-20(27)12-16-5-3-2-4-6-16/h2-6,11,13,17H,7-10,12H2,1H3,(H,24,25,27)/t22-/m1/s1"  
JE6  InChIKey          InChI                 1.03   FLWLQSFDWRRFDA-JOCHJYFZSA-N  
JE6  SMILES_CANONICAL  CACTVS                3.385  "Cc1cc(cc(NC(=O)Cc2ccccc2)n1)N3CC[C@@](C#N)(C4CC4)C3=O"  
JE6  SMILES            CACTVS                3.385  "Cc1cc(cc(NC(=O)Cc2ccccc2)n1)N3CC[C](C#N)(C4CC4)C3=O"  
JE6  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc(cc(n1)NC(=O)Cc2ccccc2)N3CC[C@@](C3=O)(C#N)C4CC4"  
JE6  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc(cc(n1)NC(=O)Cc2ccccc2)N3CCC(C3=O)(C#N)C4CC4"  
#
_pdbx_chem_comp_identifier.comp_id          JE6
_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       "~{N}-[4-[(3~{S})-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-6-methyl-pyridin-2-yl]-2-phenyl-ethanamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JE6  "Create component"  2021-05-24  PDBJ  
JE6  "Initial release"   2022-03-09  RCSB  
##
