data_JHK
#

_chem_comp.id                                   JHK
_chem_comp.name                                 "~{N},~{N}-dimethyl-2-[4-[4-(2,6-naphthyridin-4-yl)phenyl]pyrazol-1-yl]ethanamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H19 N5 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-26
_chem_comp.pdbx_modified_date                   2020-03-13
_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                       357.408
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JHK
_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       6QTJ
_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
JHK  C5   C1   C  0  1  Y  N  N   -8.969  -10.469  11.555  -6.152  -0.304   0.021  C5   JHK   1  
JHK  C6   C2   C  0  1  Y  N  N   -8.054  -11.208  10.752  -4.791   0.099   0.063  C6   JHK   2  
JHK  C7   C3   C  0  1  Y  N  N   -7.426  -12.306  11.382  -4.492   1.441   0.319  C7   JHK   3  
JHK  C10  C4   C  0  1  Y  N  N   -9.179  -10.874  12.893  -7.139   0.671   0.241  C10  JHK   4  
JHK  C13  C5   C  0  1  Y  N  N   -6.239  -12.593   6.474  -0.554   0.882  -0.845  C13  JHK   5  
JHK  C15  C6   C  0  1  Y  N  N   -4.526  -11.961   8.026  -0.134  -0.953   0.669  C15  JHK   6  
JHK  C17  C7   C  0  1  Y  N  N   -3.855  -13.183   5.945   1.773   0.485  -0.044  C17  JHK   7  
JHK  C21  C8   C  0  1  Y  N  N   -4.038  -13.965   4.829   2.747  -0.156   0.666  C21  JHK   8  
JHK  C22  C9   C  0  1  N  N  N   -2.498  -15.083   3.198   5.217   0.121   0.985  C22  JHK   9  
JHK  C26  C10  C  0  1  N  N  N   -0.792  -16.882   1.729   8.438  -0.631  -0.942  C26  JHK  10  
JHK  C1   C11  C  0  1  Y  N  N   -8.536   -9.648   8.968  -4.205  -2.186  -0.403  C1   JHK  11  
JHK  C11  C12  C  0  1  Y  N  N   -6.838  -11.423   8.510  -2.359  -0.531  -0.129  C11  JHK  12  
JHK  C12  C13  C  0  1  Y  N  N   -7.196  -12.025   7.302  -1.892   0.554  -0.872  C12  JHK  13  
JHK  C14  C14  C  0  1  Y  N  N   -5.483  -11.380   8.840  -1.471  -1.283   0.642  C14  JHK  14  
JHK  C16  C15  C  0  1  Y  N  N   -4.886  -12.576   6.828   0.332   0.131  -0.074  C16  JHK  15  
JHK  C18  C16  C  0  1  Y  N  N   -2.457  -13.050   6.049   2.384   1.548  -0.739  C18  JHK  16  
JHK  C2   C17  C  0  1  Y  N  N   -7.857  -10.790   9.397  -3.797  -0.884  -0.158  C2   JHK  17  
JHK  C23  C18  C  0  1  N  N  N   -2.442  -16.569   3.556   6.204  -0.089  -0.134  C23  JHK  18  
JHK  C27  C19  C  0  1  N  N  N   -1.504  -18.795   3.099   7.903  -0.592   1.538  C27  JHK  19  
JHK  C3   C20  C  0  1  Y  N  N   -9.582   -9.331  10.974  -6.453  -1.651  -0.229  C3   JHK  20  
JHK  C9   C21  C  0  1  Y  N  N   -8.519  -11.970  13.360  -6.745   1.954   0.482  C9   JHK  21  
JHK  N19  N1   N  0  1  Y  N  N   -1.825  -13.702   5.093   3.660   1.535  -0.460  N19  JHK  22  
JHK  N20  N2   N  0  1  Y  N  N   -2.814  -14.266   4.358   3.912   0.479   0.424  N20  JHK  23  
JHK  N25  N3   N  0  1  N  N  N   -1.627  -17.362   2.832   7.478  -0.428   0.146  N25  JHK  24  
JHK  N4   N4   N  0  1  Y  N  N   -9.419   -8.962   9.708  -5.486  -2.518  -0.427  N4   JHK  25  
JHK  N8   N5   N  0  1  Y  N  N   -7.639  -12.681  12.639  -5.466   2.300   0.516  N8   JHK  26  
JHK  O24  O1   O  0  1  N  N  N   -3.121  -17.010   4.474   5.852   0.047  -1.287  O24  JHK  27  
JHK  H1   H1   H  0  1  N  N  N   -6.722  -12.882  10.800  -3.464   1.770   0.356  H1   JHK  28  
JHK  H2   H2   H  0  1  N  N  N   -9.852  -10.324  13.534  -8.187   0.410   0.218  H2   JHK  29  
JHK  H3   H3   H  0  1  N  N  N   -6.542  -13.054   5.545  -0.192   1.719  -1.423  H3   JHK  30  
JHK  H4   H4   H  0  1  N  N  N   -3.488  -11.938   8.323   0.553  -1.535   1.265  H4   JHK  31  
JHK  H5   H5   H  0  1  N  N  N   -4.983  -14.278   4.411   2.609  -1.015   1.305  H5   JHK  32  
JHK  H6   H6   H  0  1  N  N  N   -1.520  -14.774   2.799   5.124  -0.798   1.564  H6   JHK  33  
JHK  H7   H7   H  0  1  N  N  N   -3.272  -14.929   2.431   5.567   0.925   1.632  H7   JHK  34  
JHK  H8   H8   H  0  1  N  N  N   -0.945  -15.801   1.597   8.420  -1.676  -1.252  H8   JHK  35  
JHK  H9   H9   H  0  1  N  N  N    0.266  -17.078   1.958   8.169   0.002  -1.788  H9   JHK  36  
JHK  H10  H10  H  0  1  N  N  N   -1.070  -17.407   0.803   9.439  -0.371  -0.598  H10  JHK  37  
JHK  H11  H11  H  0  1  N  N  N   -8.336   -9.292   7.968  -3.460  -2.948  -0.574  H11  JHK  38  
JHK  H12  H12  H  0  1  N  N  N   -8.235  -12.049   7.008  -2.578   1.137  -1.469  H12  JHK  39  
JHK  H13  H13  H  0  1  N  N  N   -5.175  -10.884   9.748  -1.832  -2.122   1.217  H13  JHK  40  
JHK  H14  H14  H  0  1  N  N  N   -1.961  -12.481   6.821   1.884   2.250  -1.390  H14  JHK  41  
JHK  H15  H15  H  0  1  N  N  N   -2.161  -19.070   3.937   8.265   0.362   1.922  H15  JHK  42  
JHK  H16  H16  H  0  1  N  N  N   -1.797  -19.361   2.203   7.059  -0.929   2.138  H16  JHK  43  
JHK  H17  H17  H  0  1  N  N  N   -0.461  -19.032   3.357   8.703  -1.331   1.588  H17  JHK  44  
JHK  H18  H18  H  0  1  N  N  N  -10.222   -8.726  11.599  -7.482  -1.976  -0.260  H18  JHK  45  
JHK  H19  H19  H  0  1  N  N  N   -8.716  -12.286  14.374  -7.498   2.710   0.652  H19  JHK  46  
#   #
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
JHK  C26  N25  SING  N  N   1  
JHK  N25  C27  SING  N  N   2  
JHK  N25  C23  SING  N  N   3  
JHK  C22  C23  SING  N  N   4  
JHK  C22  N20  SING  N  N   5  
JHK  C23  O24  DOUB  N  N   6  
JHK  N20  C21  SING  Y  N   7  
JHK  N20  N19  SING  Y  N   8  
JHK  C21  C17  DOUB  Y  N   9  
JHK  N19  C18  DOUB  Y  N  10  
JHK  C17  C18  SING  Y  N  11  
JHK  C17  C16  SING  N  N  12  
JHK  C13  C16  DOUB  Y  N  13  
JHK  C13  C12  SING  Y  N  14  
JHK  C16  C15  SING  Y  N  15  
JHK  C12  C11  DOUB  Y  N  16  
JHK  C15  C14  DOUB  Y  N  17  
JHK  C11  C14  SING  Y  N  18  
JHK  C11  C2   SING  N  N  19  
JHK  C1   C2   DOUB  Y  N  20  
JHK  C1   N4   SING  Y  N  21  
JHK  C2   C6   SING  Y  N  22  
JHK  N4   C3   DOUB  Y  N  23  
JHK  C6   C7   SING  Y  N  24  
JHK  C6   C5   DOUB  Y  N  25  
JHK  C3   C5   SING  Y  N  26  
JHK  C7   N8   DOUB  Y  N  27  
JHK  C5   C10  SING  Y  N  28  
JHK  N8   C9   SING  Y  N  29  
JHK  C10  C9   DOUB  Y  N  30  
JHK  C7   H1   SING  N  N  31  
JHK  C10  H2   SING  N  N  32  
JHK  C13  H3   SING  N  N  33  
JHK  C15  H4   SING  N  N  34  
JHK  C21  H5   SING  N  N  35  
JHK  C22  H6   SING  N  N  36  
JHK  C22  H7   SING  N  N  37  
JHK  C26  H8   SING  N  N  38  
JHK  C26  H9   SING  N  N  39  
JHK  C26  H10  SING  N  N  40  
JHK  C1   H11  SING  N  N  41  
JHK  C12  H12  SING  N  N  42  
JHK  C14  H13  SING  N  N  43  
JHK  C18  H14  SING  N  N  44  
JHK  C27  H15  SING  N  N  45  
JHK  C27  H16  SING  N  N  46  
JHK  C27  H17  SING  N  N  47  
JHK  C3   H18  SING  N  N  48  
JHK  C9   H19  SING  N  N  49  
#   #
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
JHK  InChI             InChI                 1.03   "InChI=1S/C21H19N5O/c1-25(2)21(27)14-26-13-18(10-24-26)15-3-5-16(6-4-15)19-12-23-9-17-7-8-22-11-20(17)19/h3-13H,14H2,1-2H3"  
JHK  InChIKey          InChI                 1.03   OQOHDKVDMBADIN-UHFFFAOYSA-N  
JHK  SMILES_CANONICAL  CACTVS                3.385  "CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4ccncc34"  
JHK  SMILES            CACTVS                3.385  "CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4ccncc34"  
JHK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4c3cncc4"  
JHK  SMILES            "OpenEye OEToolkits"  2.0.7  "CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4c3cncc4"  
#
_pdbx_chem_comp_identifier.comp_id          JHK
_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},~{N}-dimethyl-2-[4-[4-(2,6-naphthyridin-4-yl)phenyl]pyrazol-1-yl]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
JHK  "Create component"  2019-02-26  RCSB  
JHK  "Initial release"   2020-03-18  RCSB  
##
