data_HKJ
#

_chem_comp.id                                   HKJ
_chem_comp.name                                 "N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-[(oxetan-3-yl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-6-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H21 F N6 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-07-09
_chem_comp.pdbx_modified_date                   2019-04-26
_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                       456.493
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HKJ
_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       6E0R
_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
HKJ  C5   C1   C  0  1  Y  N  N  20.016   -9.320   -6.387  -1.302   0.366  -0.175  C5   HKJ   1  
HKJ  C6   C2   C  0  1  Y  N  N  20.517   -8.194   -5.734  -0.770   1.631   0.076  C6   HKJ   2  
HKJ  C7   C3   C  0  1  Y  N  N  21.825   -7.834   -5.927   0.567   1.759   0.344  C7   HKJ   3  
HKJ  C8   C4   C  0  1  Y  N  N  22.623   -8.611   -6.780   1.354   0.603   0.356  C8   HKJ   4  
HKJ  C10  C5   C  0  1  Y  N  N  24.191   -9.605   -8.065   2.951  -0.987   0.470  C10  HKJ   5  
HKJ  C13  C6   C  0  1  Y  N  N  21.792  -12.355   -8.951   2.575  -3.950   0.050  C13  HKJ   6  
HKJ  C15  C7   C  0  1  N  N  N  21.141  -14.491  -10.184   2.705  -6.480  -0.237  C15  HKJ   7  
HKJ  C24  C8   C  0  1  N  N  N  24.471   -5.827   -6.496   4.118   2.559  -0.523  C24  HKJ   8  
HKJ  C28  C9   C  0  1  Y  N  N  17.929  -11.019   -8.080  -4.937   1.031  -0.167  C28  HKJ   9  
HKJ  C1   C10  C  0  1  N  N  N  17.024  -11.449   -5.802  -3.449   2.082  -1.849  C1   HKJ  10  
HKJ  C12  C11  C  0  1  Y  N  N  22.877  -11.463   -8.969   1.574  -2.968  -0.021  C12  HKJ  11  
HKJ  C14  C12  C  0  1  Y  N  N  22.039  -13.325   -9.860   2.001  -5.148  -0.205  C14  HKJ  12  
HKJ  C19  C13  C  0  1  Y  N  N  22.050   -9.736   -7.405   0.759  -0.645   0.095  C19  HKJ  13  
HKJ  C2   C14  C  0  1  N  N  S  18.257  -11.041   -6.610  -3.515   1.430  -0.467  C2   HKJ  14  
HKJ  C25  C15  C  0  1  N  N  N  24.471   -5.457   -5.002   5.240   3.613  -0.476  C25  HKJ  15  
HKJ  C27  C16  C  0  1  N  N  N  25.376   -4.596   -6.684   4.922   1.919  -1.671  C27  HKJ  16  
HKJ  C29  C17  C  0  1  Y  N  N  17.855  -12.204   -8.789  -5.807   1.959   0.371  C29  HKJ  17  
HKJ  C30  C18  C  0  1  Y  N  N  17.554  -12.156  -10.141  -7.114   1.583   0.643  C30  HKJ  18  
HKJ  C31  C19  C  0  1  Y  N  N  17.341  -10.915  -10.727  -7.498   0.279   0.361  C31  HKJ  19  
HKJ  C33  C20  C  0  1  Y  N  N  17.433   -9.774   -9.951  -6.569  -0.595  -0.179  C33  HKJ  20  
HKJ  C9   C21  C  0  1  Y  N  N  24.022   -8.564   -7.237   2.775   0.337   0.594  C9   HKJ  21  
HKJ  F32  F1   F  0  1  N  N  N  17.045  -10.819  -12.040  -8.761  -0.131   0.609  F32  HKJ  22  
HKJ  N11  N1   N  0  1  Y  N  N  23.029  -10.317   -8.176   1.754  -1.591   0.175  N11  HKJ  23  
HKJ  N16  N2   N  0  1  Y  N  N  23.231  -13.059  -10.435   0.686  -4.938  -0.423  N16  HKJ  24  
HKJ  N18  N3   N  0  1  Y  N  N  23.740  -11.890   -9.859   0.440  -3.565  -0.303  N18  HKJ  25  
HKJ  N20  N4   N  0  1  Y  N  N  20.779  -10.043   -7.183  -0.544  -0.716  -0.154  N20  HKJ  26  
HKJ  N34  N5   N  0  1  Y  N  N  17.721   -9.860   -8.669  -5.337  -0.199  -0.428  N34  HKJ  27  
HKJ  N4   N6   N  0  1  N  N  N  18.692   -9.703   -6.198  -2.659   0.241  -0.446  N4   HKJ  28  
HKJ  O22  O1   O  0  1  N  N  N  25.895   -7.928   -5.661   5.203   0.763   1.125  O22  HKJ  29  
HKJ  O23  O2   O  0  1  N  N  N  26.035   -7.303   -8.040   3.475   2.273   2.050  O23  HKJ  30  
HKJ  O26  O3   O  0  1  N  N  N  24.792   -4.126   -5.453   5.507   3.226  -1.839  O26  HKJ  31  
HKJ  S21  S1   S  0  1  N  N  N  25.292   -7.406   -6.837   4.017   1.530   0.967  S21  HKJ  32  
HKJ  H1   H1   H  0  1  N  N  N  19.881   -7.612   -5.083  -1.407   2.503   0.058  H1   HKJ  33  
HKJ  H2   H2   H  0  1  N  N  N  22.235   -6.967   -5.431   1.003   2.727   0.541  H2   HKJ  34  
HKJ  H3   H3   H  0  1  N  N  N  25.113   -9.847   -8.572   3.893  -1.502   0.585  H3   HKJ  35  
HKJ  H4   H4   H  0  1  N  N  N  20.917  -12.279   -8.323   3.620  -3.778   0.265  H4   HKJ  36  
HKJ  H5   H5   H  0  1  N  N  N  21.396  -15.342   -9.535   2.688  -6.924   0.758  H5   HKJ  37  
HKJ  H6   H6   H  0  1  N  N  N  20.092  -14.204  -10.017   2.199  -7.141  -0.939  H6   HKJ  38  
HKJ  H7   H7   H  0  1  N  N  N  21.279  -14.779  -11.237   3.739  -6.337  -0.553  H7   HKJ  39  
HKJ  H8   H8   H  0  1  N  N  N  23.492   -5.771   -6.994   3.152   2.958  -0.832  H8   HKJ  40  
HKJ  H9   H9   H  0  1  N  N  N  17.275  -11.462   -4.731  -3.793   1.374  -2.602  H9   HKJ  41  
HKJ  H10  H10  H  0  1  N  N  N  16.214  -10.727   -5.980  -4.085   2.967  -1.864  H10  HKJ  42  
HKJ  H11  H11  H  0  1  N  N  N  16.697  -12.452   -6.114  -2.420   2.371  -2.065  H11  HKJ  43  
HKJ  H12  H12  H  0  1  N  N  N  19.062  -11.768   -6.428  -3.171   2.139   0.287  H12  HKJ  44  
HKJ  H13  H13  H  0  1  N  N  N  23.499   -5.557   -4.496   4.880   4.637  -0.371  H13  HKJ  45  
HKJ  H14  H14  H  0  1  N  N  N  25.250   -5.947   -4.400   6.045   3.371   0.219  H14  HKJ  46  
HKJ  H15  H15  H  0  1  N  N  N  26.456   -4.799   -6.641   5.630   1.158  -1.343  H15  HKJ  47  
HKJ  H16  H16  H  0  1  N  N  N  25.153   -3.984   -7.570   4.309   1.599  -2.513  H16  HKJ  48  
HKJ  H17  H17  H  0  1  N  N  N  18.029  -13.150   -8.298  -5.474   2.965   0.579  H17  HKJ  49  
HKJ  H18  H18  H  0  1  N  N  N  17.487  -13.062  -10.725  -7.816   2.288   1.064  H18  HKJ  50  
HKJ  H19  H19  H  0  1  N  N  N  17.267   -8.806  -10.400  -6.859  -1.611  -0.402  H19  HKJ  51  
HKJ  H20  H20  H  0  1  N  N  N  23.673  -13.603  -11.148   0.027  -5.620  -0.630  H20  HKJ  52  
HKJ  H21  H21  H  0  1  N  N  N  18.126   -9.047   -6.698  -3.040  -0.633  -0.622  H21  HKJ  53  
#   #
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
HKJ  F32  C31  SING  N  N   1  
HKJ  C31  C30  DOUB  Y  N   2  
HKJ  C31  C33  SING  Y  N   3  
HKJ  N16  C14  SING  Y  N   4  
HKJ  N16  N18  SING  Y  N   5  
HKJ  C15  C14  SING  N  N   6  
HKJ  C30  C29  SING  Y  N   7  
HKJ  C33  N34  DOUB  Y  N   8  
HKJ  C14  C13  DOUB  Y  N   9  
HKJ  N18  C12  DOUB  Y  N  10  
HKJ  C12  C13  SING  Y  N  11  
HKJ  C12  N11  SING  N  N  12  
HKJ  C29  C28  DOUB  Y  N  13  
HKJ  N34  C28  SING  Y  N  14  
HKJ  N11  C10  SING  Y  N  15  
HKJ  N11  C19  SING  Y  N  16  
HKJ  C28  C2   SING  N  N  17  
HKJ  C10  C9   DOUB  Y  N  18  
HKJ  O23  S21  DOUB  N  N  19  
HKJ  C19  N20  DOUB  Y  N  20  
HKJ  C19  C8   SING  Y  N  21  
HKJ  C9   S21  SING  N  N  22  
HKJ  C9   C8   SING  Y  N  23  
HKJ  N20  C5   SING  Y  N  24  
HKJ  S21  C24  SING  N  N  25  
HKJ  S21  O22  DOUB  N  N  26  
HKJ  C8   C7   DOUB  Y  N  27  
HKJ  C27  C24  SING  N  N  28  
HKJ  C27  O26  SING  N  N  29  
HKJ  C2   N4   SING  N  N  30  
HKJ  C2   C1   SING  N  N  31  
HKJ  C24  C25  SING  N  N  32  
HKJ  C5   N4   SING  N  N  33  
HKJ  C5   C6   DOUB  Y  N  34  
HKJ  C7   C6   SING  Y  N  35  
HKJ  O26  C25  SING  N  N  36  
HKJ  C6   H1   SING  N  N  37  
HKJ  C7   H2   SING  N  N  38  
HKJ  C10  H3   SING  N  N  39  
HKJ  C13  H4   SING  N  N  40  
HKJ  C15  H5   SING  N  N  41  
HKJ  C15  H6   SING  N  N  42  
HKJ  C15  H7   SING  N  N  43  
HKJ  C24  H8   SING  N  N  44  
HKJ  C1   H9   SING  N  N  45  
HKJ  C1   H10  SING  N  N  46  
HKJ  C1   H11  SING  N  N  47  
HKJ  C2   H12  SING  N  N  48  
HKJ  C25  H13  SING  N  N  49  
HKJ  C25  H14  SING  N  N  50  
HKJ  C27  H15  SING  N  N  51  
HKJ  C27  H16  SING  N  N  52  
HKJ  C29  H17  SING  N  N  53  
HKJ  C30  H18  SING  N  N  54  
HKJ  C33  H19  SING  N  N  55  
HKJ  N16  H20  SING  N  N  56  
HKJ  N4   H21  SING  N  N  57  
#   #
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
HKJ  SMILES            ACDLabs               12.01  "c2(NC(c1ccc(cn1)F)C)ccc3c(n2)n(cc3S(C4COC4)(=O)=O)c5cc(C)nn5"  
HKJ  InChI             InChI                 1.03   "InChI=1S/C21H21FN6O3S/c1-12-7-20(27-26-12)28-9-18(32(29,30)15-10-31-11-15)16-4-6-19(25-21(16)28)24-13(2)17-5-3-14(22)8-23-17/h3-9,13,15H,10-11H2,1-2H3,(H,24,25)(H,26,27)/t13-/m0/s1"  
HKJ  InChIKey          InChI                 1.03   NNWRFTLSEJKLQI-ZDUSSCGKSA-N  
HKJ  SMILES_CANONICAL  CACTVS                3.385  "C[C@H](Nc1ccc2c(n1)n(cc2[S](=O)(=O)C3COC3)c4cc(C)[nH]n4)c5ccc(F)cn5"  
HKJ  SMILES            CACTVS                3.385  "C[CH](Nc1ccc2c(n1)n(cc2[S](=O)(=O)C3COC3)c4cc(C)[nH]n4)c5ccc(F)cn5"  
HKJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1cc(n[nH]1)n2cc(c3c2nc(cc3)N[C@@H](C)c4ccc(cn4)F)S(=O)(=O)C5COC5"  
HKJ  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1cc(n[nH]1)n2cc(c3c2nc(cc3)NC(C)c4ccc(cn4)F)S(=O)(=O)C5COC5"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
HKJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-[(oxetan-3-yl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-6-amine"  
HKJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "~{N}-[(1~{S})-1-(5-fluoranylpyridin-2-yl)ethyl]-1-(5-methyl-1~{H}-pyrazol-3-yl)-3-(oxetan-3-ylsulfonyl)pyrrolo[2,3-b]pyridin-6-amine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HKJ  "Create component"  2018-07-09  RCSB  
HKJ  "Initial release"   2019-05-01  RCSB  
##
