data_KUY
#

_chem_comp.id                                   KUY
_chem_comp.name                                 "5-amino-N-{5-[(4S)-4-aminoazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H23 F2 N7 O S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-01-17
_chem_comp.pdbx_modified_date                   2019-11-22
_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                       447.505
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KUY
_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       6NO8
_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
KUY  N2   N1   N  0  1  Y  N  N  20.356  -30.195   1.189   4.586  -1.645  -0.023  N2   KUY   1  
KUY  C10  C1   C  0  1  Y  N  N  22.459  -35.607   0.095  -1.340  -1.942   0.041  C10  KUY   2  
KUY  C4   C2   C  0  1  Y  N  N  21.130  -32.167   0.626   2.392  -1.743  -0.000  C4   KUY   3  
KUY  C1   C3   C  0  1  N  N  N  19.999  -29.011   1.968   5.962  -1.142  -0.055  C1   KUY   4  
KUY  C11  C4   C  0  1  Y  N  N  22.672  -36.638  -0.795  -2.361  -2.865   0.081  C11  KUY   5  
KUY  C13  C5   C  0  1  Y  N  N  22.982  -37.156   1.641  -3.021  -0.458  -0.007  C13  KUY   6  
KUY  C15  C6   C  0  1  Y  N  N  23.217  -37.698   3.002  -3.657   0.875  -0.054  C15  KUY   7  
KUY  C16  C7   C  0  1  Y  N  N  23.378  -36.855   4.106  -2.868   2.027  -0.107  C16  KUY   8  
KUY  C17  C8   C  0  1  Y  N  N  23.583  -37.387   5.368  -3.470   3.271  -0.151  C17  KUY   9  
KUY  C18  C9   C  0  1  Y  N  N  23.637  -38.756   5.553  -4.849   3.376  -0.143  C18  KUY  10  
KUY  C19  C10  C  0  1  Y  N  N  23.483  -39.597   4.467  -5.636   2.240  -0.090  C19  KUY  11  
KUY  C20  C11  C  0  1  Y  N  N  23.277  -39.076   3.204  -5.049   0.989  -0.052  C20  KUY  12  
KUY  C25  C12  C  0  1  N  N  N  22.215  -30.580   3.519   4.057   1.095   1.042  C25  KUY  13  
KUY  C26  C13  C  0  1  N  N  N  22.591  -30.880   4.972   3.296   2.323   1.577  C26  KUY  14  
KUY  C27  C14  C  0  1  N  N  S  22.731  -32.392   5.232   2.754   3.216   0.441  C27  KUY  15  
KUY  C29  C15  C  0  1  N  N  N  21.464  -33.044   5.734   3.734   3.394  -0.686  C29  KUY  16  
KUY  C3   C16  C  0  1  Y  N  N  20.940  -31.323   1.672   3.456  -0.889  -0.043  C3   KUY  17  
KUY  C31  C17  C  0  1  N  N  N  20.458  -33.169   4.564   3.473   2.306  -1.751  C31  KUY  18  
KUY  C32  C18  C  0  1  N  N  N  20.230  -31.889   3.906   4.010   1.013  -1.341  C32  KUY  19  
KUY  C5   C19  C  0  1  Y  N  N  20.610  -31.552  -0.516   2.894  -3.049   0.037  C5   KUY  20  
KUY  C8   C20  C  0  1  N  N  N  22.012  -34.266  -0.276   0.075  -2.325   0.043  C8   KUY  21  
KUY  F21  F1   F  0  1  N  N  N  23.128  -39.915   2.161  -5.820  -0.119  -0.007  F21  KUY  22  
KUY  F22  F2   F  0  1  N  N  N  23.330  -35.520   3.957  -1.521   1.926  -0.115  F22  KUY  23  
KUY  N14  N2   N  0  1  Y  N  N  22.605  -35.944   1.378  -1.745  -0.672  -0.005  N14  KUY  24  
KUY  N23  N3   N  0  1  N  N  N  22.573  -36.575  -2.171  -2.214  -4.237   0.132  N23  KUY  25  
KUY  N24  N4   N  0  1  N  N  N  21.337  -31.587   2.987   3.396   0.504  -0.097  N24  KUY  26  
KUY  N34  N5   N  0  1  N  N  N  23.787  -32.582   6.241   2.425   4.537   0.995  N34  KUY  27  
KUY  N6   N6   N  0  1  Y  N  N  20.163  -30.373  -0.181   4.202  -2.991   0.027  N6   KUY  28  
KUY  N7   N7   N  0  1  N  N  N  21.670  -33.461   0.752   1.029  -1.374  -0.002  N7   KUY  29  
KUY  O9   O1   O  0  1  N  N  N  21.919  -33.928  -1.443   0.387  -3.501   0.086  O9   KUY  30  
KUY  S12  S1   S  0  1  Y  N  N  23.133  -38.057   0.133  -3.889  -1.988   0.055  S12  KUY  31  
KUY  H1   H1   H  0  1  N  N  N  19.545  -28.259   1.306   6.312  -0.977   0.964  H1   KUY  32  
KUY  H2   H2   H  0  1  N  N  N  19.280  -29.291   2.752   6.605  -1.872  -0.546  H2   KUY  33  
KUY  H3   H3   H  0  1  N  N  N  20.904  -28.591   2.433   5.992  -0.202  -0.606  H3   KUY  34  
KUY  H4   H4   H  0  1  N  N  N  23.702  -36.727   6.215  -2.862   4.162  -0.192  H4   KUY  35  
KUY  H5   H5   H  0  1  N  N  N  23.798  -39.165   6.539  -5.313   4.351  -0.177  H5   KUY  36  
KUY  H6   H6   H  0  1  N  N  N  23.524  -40.667   4.606  -6.712   2.331  -0.084  H6   KUY  37  
KUY  H7   H7   H  0  1  N  N  N  23.131  -30.547   2.911   5.062   1.400   0.750  H7   KUY  38  
KUY  H8   H8   H  0  1  N  N  N  21.710  -29.604   3.474   4.129   0.350   1.834  H8   KUY  39  
KUY  H9   H9   H  0  1  N  N  N  23.550  -30.390   5.199   2.460   1.983   2.188  H9   KUY  40  
KUY  H10  H10  H  0  1  N  N  N  21.808  -30.477   5.632   3.970   2.912   2.199  H10  KUY  41  
KUY  H28  H11  H  0  1  N  N  N  23.033  -32.880   4.293   1.843   2.767   0.046  H28  KUY  42  
KUY  H11  H12  H  0  1  N  N  N  21.025  -32.428   6.533   3.603   4.380  -1.132  H11  KUY  43  
KUY  H12  H13  H  0  1  N  N  N  21.696  -34.044   6.128   4.751   3.298  -0.305  H12  KUY  44  
KUY  H13  H14  H  0  1  N  N  N  19.501  -33.543   4.956   2.398   2.212  -1.908  H13  KUY  45  
KUY  H14  H15  H  0  1  N  N  N  20.856  -33.882   3.827   3.944   2.605  -2.688  H14  KUY  46  
KUY  H15  H16  H  0  1  N  N  N  20.162  -31.097   4.666   3.836   0.292  -2.139  H15  KUY  47  
KUY  H16  H17  H  0  1  N  N  N  19.289  -31.935   3.339   5.084   1.113  -1.186  H16  KUY  48  
KUY  H17  H18  H  0  1  N  N  N  20.583  -31.980  -1.507   2.302  -3.952   0.073  H17  KUY  49  
KUY  H18  H19  H  0  1  N  N  N  22.805  -37.465  -2.563  -1.327  -4.629   0.144  H18  KUY  50  
KUY  H19  H20  H  0  1  N  N  N  21.638  -36.331  -2.427  -2.997  -4.808   0.158  H19  KUY  51  
KUY  H20  H21  H  0  1  N  N  N  23.898  -33.558   6.428   2.066   5.150   0.278  H20  KUY  52  
KUY  H21  H22  H  0  1  N  N  N  24.648  -32.209   5.896   1.773   4.455   1.761  H21  KUY  53  
KUY  H23  H24  H  0  1  N  N  N  21.812  -33.812   1.678   0.780  -0.438  -0.036  H23  KUY  54  
#   #
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
KUY  N23  C11  SING  N  N   1  
KUY  O9   C8   DOUB  N  N   2  
KUY  C11  C10  DOUB  Y  N   3  
KUY  C11  S12  SING  Y  N   4  
KUY  C5   N6   DOUB  Y  N   5  
KUY  C5   C4   SING  Y  N   6  
KUY  C8   C10  SING  N  N   7  
KUY  C8   N7   SING  N  N   8  
KUY  N6   N2   SING  Y  N   9  
KUY  C10  N14  SING  Y  N  10  
KUY  S12  C13  SING  Y  N  11  
KUY  C4   N7   SING  N  N  12  
KUY  C4   C3   DOUB  Y  N  13  
KUY  N2   C3   SING  Y  N  14  
KUY  N2   C1   SING  N  N  15  
KUY  N14  C13  DOUB  Y  N  16  
KUY  C13  C15  SING  N  N  17  
KUY  C3   N24  SING  N  N  18  
KUY  F21  C20  SING  N  N  19  
KUY  N24  C25  SING  N  N  20  
KUY  N24  C32  SING  N  N  21  
KUY  C15  C20  DOUB  Y  N  22  
KUY  C15  C16  SING  Y  N  23  
KUY  C20  C19  SING  Y  N  24  
KUY  C25  C26  SING  N  N  25  
KUY  C32  C31  SING  N  N  26  
KUY  F22  C16  SING  N  N  27  
KUY  C16  C17  DOUB  Y  N  28  
KUY  C19  C18  DOUB  Y  N  29  
KUY  C31  C29  SING  N  N  30  
KUY  C26  C27  SING  N  N  31  
KUY  C27  C29  SING  N  N  32  
KUY  C27  N34  SING  N  N  33  
KUY  C17  C18  SING  Y  N  34  
KUY  C1   H1   SING  N  N  35  
KUY  C1   H2   SING  N  N  36  
KUY  C1   H3   SING  N  N  37  
KUY  C17  H4   SING  N  N  38  
KUY  C18  H5   SING  N  N  39  
KUY  C19  H6   SING  N  N  40  
KUY  C25  H7   SING  N  N  41  
KUY  C25  H8   SING  N  N  42  
KUY  C26  H9   SING  N  N  43  
KUY  C26  H10  SING  N  N  44  
KUY  C27  H28  SING  N  N  45  
KUY  C29  H11  SING  N  N  46  
KUY  C29  H12  SING  N  N  47  
KUY  C31  H13  SING  N  N  48  
KUY  C31  H14  SING  N  N  49  
KUY  C32  H15  SING  N  N  50  
KUY  C32  H16  SING  N  N  51  
KUY  C5   H17  SING  N  N  52  
KUY  N23  H18  SING  N  N  53  
KUY  N23  H19  SING  N  N  54  
KUY  N34  H20  SING  N  N  55  
KUY  N34  H21  SING  N  N  56  
KUY  N7   H23  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
KUY  SMILES            ACDLabs               12.01  "n3(c(c(NC(c2nc(c1c(cccc1F)F)sc2N)=O)cn3)N4CCC(CCC4)N)C"  
KUY  InChI             InChI                 1.03   "InChI=1S/C20H23F2N7OS/c1-28-20(29-8-3-4-11(23)7-9-29)14(10-25-28)26-18(30)16-17(24)31-19(27-16)15-12(21)5-2-6-13(15)22/h2,5-6,10-11H,3-4,7-9,23-24H2,1H3,(H,26,30)/t11-/m0/s1"  
KUY  InChIKey          InChI                 1.03   JEVIKKKBDOXJFA-NSHDSACASA-N  
KUY  SMILES_CANONICAL  CACTVS                3.385  "Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cccc3F)c1N4CCC[C@H](N)CC4"  
KUY  SMILES            CACTVS                3.385  "Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cccc3F)c1N4CCC[CH](N)CC4"  
KUY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cn1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CCC[C@@H](CC4)N"  
KUY  SMILES            "OpenEye OEToolkits"  2.0.6  "Cn1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CCCC(CC4)N"  
#   #
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
KUY  "SYSTEMATIC NAME"  ACDLabs               12.01  "5-amino-N-{5-[(4S)-4-aminoazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide"  
KUY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "5-azanyl-~{N}-[5-[(4~{S})-4-azanylazepan-1-yl]-1-methyl-pyrazol-4-yl]-2-[2,6-bis(fluoranyl)phenyl]-1,3-thiazole-4-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
KUY  "Create component"  2019-01-17  RCSB  
KUY  "Initial release"   2019-11-27  RCSB  
##
