data_JEH
#

_chem_comp.id                                   JEH
_chem_comp.name                                 "5-azanyl-3-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H31 N7"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-19
_chem_comp.pdbx_modified_date                   2019-09-13
_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                       453.582
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JEH
_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       6QRD
_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
JEH  C10  C1   C  0  1  Y  N  N  -22.283  -20.406  11.581   2.865   0.683  -0.392  C10  JEH   1  
JEH  C13  C2   C  0  1  Y  N  N  -24.384  -18.550  11.317   4.535   1.750   1.576  C13  JEH   2  
JEH  C15  C3   C  0  1  Y  N  N  -25.741  -20.705  10.587   3.300   3.999   0.982  C15  JEH   3  
JEH  C20  C4   C  0  1  Y  N  N  -22.592  -22.933   8.389  -1.218   3.441  -0.556  C20  JEH   4  
JEH  C21  C5   C  0  1  Y  N  N  -21.708  -23.163   7.313  -2.415   3.035   0.002  C21  JEH   5  
JEH  C22  C6   C  0  1  Y  N  N  -20.595  -23.999   7.483  -2.704   1.687   0.113  C22  JEH   6  
JEH  C26  C7   C  0  1  N  N  N  -16.887  -24.336   6.887  -6.401  -0.412   0.988  C26  JEH   7  
JEH  C28  C8   C  0  1  N  N  N  -16.581  -22.754   5.356  -6.166  -2.807   0.717  C28  JEH   8  
JEH  N01  N1   N  0  1  N  N  N  -17.808  -16.496  12.926   5.516  -4.767  -0.530  N01  JEH   9  
JEH  C02  C9   C  0  1  Y  N  N  -18.750  -17.532  12.640   4.691  -3.666  -0.404  C02  JEH  10  
JEH  N03  N2   N  0  1  Y  N  N  -18.484  -18.860  12.504   3.360  -3.640  -0.615  N03  JEH  11  
JEH  N04  N3   N  0  1  Y  N  N  -19.652  -19.491  12.244   2.873  -2.350  -0.390  N04  JEH  12  
JEH  C05  C10  C  0  1  Y  N  N  -20.662  -18.623  12.252   3.866  -1.564  -0.041  C05  JEH  13  
JEH  C06  C11  C  0  1  Y  N  N  -20.122  -17.361  12.462   5.083  -2.384  -0.031  C06  JEH  14  
JEH  C07  C12  C  0  1  N  N  N  -20.797  -16.009  12.553   6.409  -1.949   0.290  C07  JEH  15  
JEH  N08  N4   N  0  1  N  N  N  -21.271  -14.976  12.634   7.461  -1.605   0.545  N08  JEH  16  
JEH  C09  C13  C  0  1  Y  N  N  -22.086  -19.050  11.894   3.774  -0.122   0.285  C09  JEH  17  
JEH  C11  C14  C  0  1  Y  N  N  -23.575  -20.848  11.161   2.785   2.036  -0.088  C11  JEH  18  
JEH  C12  C15  C  0  1  Y  N  N  -24.604  -19.930  11.033   3.627   2.574   0.904  C12  JEH  19  
JEH  C14  C16  C  0  1  Y  N  N  -23.111  -18.114  11.728   4.602   0.423   1.273  C14  JEH  20  
JEH  C16  C17  C  0  1  Y  N  N  -25.341  -22.042  10.484   2.331   4.230   0.082  C16  JEH  21  
JEH  N17  N5   N  0  1  Y  N  N  -24.050  -22.107  10.822   2.010   3.069  -0.567  N17  JEH  22  
JEH  C18  C18  C  0  1  N  N  N  -23.277  -23.334  10.853   0.995   2.944  -1.616  C18  JEH  23  
JEH  C19  C19  C  0  1  Y  N  N  -22.352  -23.540   9.630  -0.308   2.500  -1.002  C19  JEH  24  
JEH  C23  C20  C  0  1  N  N  N  -19.617  -24.219   6.268  -4.009   1.244   0.722  C23  JEH  25  
JEH  N24  N6   N  0  1  N  N  N  -18.956  -25.334   6.199  -5.025   1.123  -0.333  N24  JEH  26  
JEH  C25  C21  C  0  1  N  N  N  -17.899  -25.454   7.043  -6.362   0.925   0.243  C25  JEH  27  
JEH  N27  N7   N  0  1  N  N  N  -16.559  -24.030   5.606  -6.066  -1.498   0.057  N27  JEH  28  
JEH  C29  C22  C  0  1  N  N  N  -15.456  -22.417   4.388  -7.596  -3.016   1.221  C29  JEH  29  
JEH  C30  C23  C  0  1  N  N  N  -16.557  -21.836   6.581  -5.811  -3.910  -0.281  C30  JEH  30  
JEH  C31  C24  C  0  1  N  N  N  -17.216  -24.694   4.609  -4.728  -1.300  -0.519  C31  JEH  31  
JEH  C32  C25  C  0  1  N  N  N  -18.483  -25.488   4.937  -4.690   0.036  -1.264  C32  JEH  32  
JEH  C33  C26  C  0  1  Y  N  N  -20.373  -24.589   8.737  -1.795   0.747  -0.333  C33  JEH  33  
JEH  C34  C27  C  0  1  Y  N  N  -21.248  -24.364   9.810  -0.594   1.153  -0.885  C34  JEH  34  
JEH  H1   H1   H  0  1  N  N  N  -21.465  -21.107  11.657   2.228   0.260  -1.154  H1   JEH  35  
JEH  H2   H2   H  0  1  N  N  N  -25.193  -17.841  11.217   5.177   2.164   2.339  H2   JEH  36  
JEH  H3   H3   H  0  1  N  N  N  -26.726  -20.319  10.371   3.753   4.727   1.640  H3   JEH  37  
JEH  H4   H4   H  0  1  N  N  N  -23.451  -22.291   8.257  -0.994   4.494  -0.647  H4   JEH  38  
JEH  H5   H5   H  0  1  N  N  N  -21.889  -22.694   6.357  -3.126   3.770   0.350  H5   JEH  39  
JEH  H6   H6   H  0  1  N  N  N  -15.967  -24.633   7.412  -5.677  -0.395   1.803  H6   JEH  40  
JEH  H7   H7   H  0  1  N  N  N  -17.302  -23.433   7.357  -7.400  -0.574   1.392  H7   JEH  41  
JEH  H8   H8   H  0  1  N  N  N  -17.514  -22.517   4.825  -5.475  -2.843   1.560  H8   JEH  42  
JEH  H9   H9   H  0  1  N  N  N  -16.892  -16.890  13.005   5.145  -5.624  -0.793  H9   JEH  43  
JEH  H10  H10  H  0  1  N  N  N  -17.818  -15.823  12.187   6.467  -4.684  -0.354  H10  JEH  44  
JEH  H11  H11  H  0  1  N  N  N  -17.586  -19.292  12.582   2.822  -4.401  -0.884  H11  JEH  45  
JEH  H12  H12  H  0  1  N  N  N  -22.927  -17.066  11.914   5.305  -0.212   1.793  H12  JEH  46  
JEH  H13  H13  H  0  1  N  N  N  -25.964  -22.872  10.185   1.872   5.190  -0.103  H13  JEH  47  
JEH  H14  H14  H  0  1  N  N  N  -23.978  -24.181  10.900   0.857   3.908  -2.105  H14  JEH  48  
JEH  H15  H15  H  0  1  N  N  N  -22.652  -23.324  11.758   1.320   2.207  -2.350  H15  JEH  49  
JEH  H16  H16  H  0  1  N  N  N  -18.878  -23.405   6.294  -3.874   0.278   1.209  H16  JEH  50  
JEH  H17  H17  H  0  1  N  N  N  -20.217  -24.140   5.350  -4.336   1.979   1.457  H17  JEH  51  
JEH  H18  H18  H  0  1  N  N  N  -18.274  -25.446   8.077  -7.104   0.918  -0.554  H18  JEH  52  
JEH  H19  H19  H  0  1  N  N  N  -17.397  -26.412   6.842  -6.582   1.735   0.938  H19  JEH  53  
JEH  H20  H20  H  0  1  N  N  N  -15.468  -21.339   4.172  -7.670  -3.986   1.711  H20  JEH  54  
JEH  H21  H21  H  0  1  N  N  N  -14.490  -22.689   4.839  -7.849  -2.229   1.932  H21  JEH  55  
JEH  H22  H22  H  0  1  N  N  N  -15.596  -22.980   3.453  -8.287  -2.980   0.379  H22  JEH  56  
JEH  H23  H23  H  0  1  N  N  N  -17.381  -22.106   7.258  -4.792  -3.761  -0.640  H23  JEH  57  
JEH  H24  H24  H  0  1  N  N  N  -15.598  -21.951   7.107  -5.885  -4.881   0.209  H24  JEH  58  
JEH  H25  H25  H  0  1  N  N  N  -16.675  -20.791   6.258  -6.502  -3.874  -1.123  H25  JEH  59  
JEH  H26  H26  H  0  1  N  N  N  -16.499  -25.404   4.171  -3.986  -1.294   0.279  H26  JEH  60  
JEH  H27  H27  H  0  1  N  N  N  -19.272  -25.172   4.238  -5.413   0.019  -2.079  H27  JEH  61  
JEH  H28  H28  H  0  1  N  N  N  -19.513  -25.227   8.878  -2.020  -0.306  -0.246  H28  JEH  62  
JEH  H29  H29  H  0  1  N  N  N  -21.065  -24.827  10.768   0.116   0.418  -1.234  H29  JEH  63  
JEH  H30  H30  H  0  1  N  N  N  -17.496  -23.943   3.855  -4.509  -2.111  -1.214  H30  JEH  64  
JEH  H31  H31  H  0  1  N  N  N  -18.264  -26.555   4.785  -3.690   0.198  -1.668  H31  JEH  65  
#   #
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
JEH  C29  C28  SING  N  N   1  
JEH  C31  C32  SING  N  N   2  
JEH  C31  N27  SING  N  N   3  
JEH  C32  N24  SING  N  N   4  
JEH  C28  N27  SING  N  N   5  
JEH  C28  C30  SING  N  N   6  
JEH  N27  C26  SING  N  N   7  
JEH  N24  C23  SING  N  N   8  
JEH  N24  C25  SING  N  N   9  
JEH  C23  C22  SING  N  N  10  
JEH  C26  C25  SING  N  N  11  
JEH  C21  C22  DOUB  Y  N  12  
JEH  C21  C20  SING  Y  N  13  
JEH  C22  C33  SING  Y  N  14  
JEH  C20  C19  DOUB  Y  N  15  
JEH  C33  C34  DOUB  Y  N  16  
JEH  C19  C34  SING  Y  N  17  
JEH  C19  C18  SING  N  N  18  
JEH  C16  C15  DOUB  Y  N  19  
JEH  C16  N17  SING  Y  N  20  
JEH  C15  C12  SING  Y  N  21  
JEH  N17  C18  SING  N  N  22  
JEH  N17  C11  SING  Y  N  23  
JEH  C12  C11  DOUB  Y  N  24  
JEH  C12  C13  SING  Y  N  25  
JEH  C11  C10  SING  Y  N  26  
JEH  C13  C14  DOUB  Y  N  27  
JEH  C10  C09  DOUB  Y  N  28  
JEH  C14  C09  SING  Y  N  29  
JEH  C09  C05  SING  N  N  30  
JEH  N04  C05  DOUB  Y  N  31  
JEH  N04  N03  SING  Y  N  32  
JEH  C05  C06  SING  Y  N  33  
JEH  C06  C07  SING  N  N  34  
JEH  C06  C02  DOUB  Y  N  35  
JEH  N03  C02  SING  Y  N  36  
JEH  C07  N08  TRIP  N  N  37  
JEH  C02  N01  SING  N  N  38  
JEH  C10  H1   SING  N  N  39  
JEH  C13  H2   SING  N  N  40  
JEH  C15  H3   SING  N  N  41  
JEH  C20  H4   SING  N  N  42  
JEH  C21  H5   SING  N  N  43  
JEH  C26  H6   SING  N  N  44  
JEH  C26  H7   SING  N  N  45  
JEH  C28  H8   SING  N  N  46  
JEH  N01  H9   SING  N  N  47  
JEH  N01  H10  SING  N  N  48  
JEH  N03  H11  SING  N  N  49  
JEH  C14  H12  SING  N  N  50  
JEH  C16  H13  SING  N  N  51  
JEH  C18  H14  SING  N  N  52  
JEH  C18  H15  SING  N  N  53  
JEH  C23  H16  SING  N  N  54  
JEH  C23  H17  SING  N  N  55  
JEH  C25  H18  SING  N  N  56  
JEH  C25  H19  SING  N  N  57  
JEH  C29  H20  SING  N  N  58  
JEH  C29  H21  SING  N  N  59  
JEH  C29  H22  SING  N  N  60  
JEH  C30  H23  SING  N  N  61  
JEH  C30  H24  SING  N  N  62  
JEH  C30  H25  SING  N  N  63  
JEH  C31  H26  SING  N  N  64  
JEH  C32  H27  SING  N  N  65  
JEH  C33  H28  SING  N  N  66  
JEH  C34  H29  SING  N  N  67  
JEH  C31  H30  SING  N  N  68  
JEH  C32  H31  SING  N  N  69  
#   #
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
JEH  InChI             InChI                 1.03   "InChI=1S/C27H31N7/c1-19(2)33-13-11-32(12-14-33)17-20-3-5-21(6-4-20)18-34-10-9-22-7-8-23(15-25(22)34)26-24(16-28)27(29)31-30-26/h3-10,15,19H,11-14,17-18H2,1-2H3,(H3,29,30,31)"  
JEH  InChIKey          InChI                 1.03   ZLJXHHAUABPXJM-UHFFFAOYSA-N  
JEH  SMILES_CANONICAL  CACTVS                3.385  "CC(C)N1CCN(CC1)Cc2ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2"  
JEH  SMILES            CACTVS                3.385  "CC(C)N1CCN(CC1)Cc2ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2"  
JEH  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)N1CCN(CC1)Cc2ccc(cc2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N"  
JEH  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)N1CCN(CC1)Cc2ccc(cc2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N"  
#
_pdbx_chem_comp_identifier.comp_id          JEH
_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       "5-azanyl-3-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JEH  "Create component"  2019-02-19  RCSB  
JEH  "Initial release"   2019-09-18  RCSB  
##
