data_K7F
#

_chem_comp.id                                   K7F
_chem_comp.name                                 "4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-5-(pyridin-4-yl)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C31 H31 N7 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-12-02
_chem_comp.pdbx_modified_date                   2021-03-26
_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                       533.624
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    K7F
_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       7KWU
_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
K7F  N    N1   N  0  1  N  N  N  53.410  -37.375  36.846  -10.264   0.561   0.477  N    K7F   1  
K7F  C    C1   C  0  1  N  N  N  52.136  -37.000  36.835   -9.246  -0.272   0.771  C    K7F   2  
K7F  O    O1   O  0  1  N  N  N  51.248  -37.623  37.433   -9.417  -1.191   1.548  O    K7F   3  
K7F  C1   C2   C  0  1  Y  N  N  51.775  -35.773  36.045   -7.921  -0.068   0.147  C1   K7F   4  
K7F  C10  C3   C  0  1  N  N  N  51.704  -30.696  34.922   -2.975   0.780   0.495  C10  K7F   5  
K7F  C11  C4   C  0  1  N  N  N  51.442  -29.444  35.750   -2.265   1.782   1.408  C11  K7F   6  
K7F  C12  C5   C  0  1  N  N  N  50.883  -28.326  34.880   -0.974   2.255   0.734  C12  K7F   7  
K7F  C13  C6   C  0  1  Y  N  N  52.534  -26.630  34.547    1.289   1.317   0.449  C13  K7F   8  
K7F  C14  C7   C  0  1  Y  N  N  52.740  -25.192  36.277    3.398   0.426   0.181  C14  K7F   9  
K7F  C15  C8   C  0  1  Y  N  N  51.445  -25.623  38.182    3.631  -1.873  -0.072  C15  K7F  10  
K7F  C16  C9   C  0  1  Y  N  N  51.842  -26.842  38.734    3.432  -2.618   1.083  C16  K7F  11  
K7F  C17  C10  C  0  1  N  N  N  53.270  -27.322  38.676    3.862  -2.066   2.418  C17  K7F  12  
K7F  C18  C11  C  0  1  Y  N  N  50.868  -27.616  39.356    2.842  -3.861   1.011  C18  K7F  13  
K7F  C19  C12  C  0  1  Y  N  N  49.548  -27.177  39.426    2.444  -4.372  -0.227  C19  K7F  14  
K7F  C2   C13  C  0  1  Y  N  N  52.629  -35.312  35.053   -7.720   0.989  -0.741  C2   K7F  15  
K7F  C20  C14  C  0  1  N  N  N  48.558  -27.980  40.101    1.830  -5.663  -0.307  C20  K7F  16  
K7F  C21  C15  C  0  1  Y  N  N  49.186  -25.955  38.864    2.646  -3.619  -1.387  C21  K7F  17  
K7F  C22  C16  C  0  1  Y  N  N  50.133  -25.157  38.230    3.236  -2.377  -1.306  C22  K7F  18  
K7F  C23  C17  C  0  1  N  N  N  49.733  -23.837  37.624    3.454  -1.564  -2.556  C23  K7F  19  
K7F  C24  C18  C  0  1  Y  N  N  53.757  -24.459  35.621    3.938   1.721   0.268  C24  K7F  20  
K7F  C25  C19  C  0  1  Y  N  N  54.062  -24.975  34.359    3.060   2.792   0.440  C25  K7F  21  
K7F  C26  C20  C  0  1  Y  N  N  54.508  -23.265  36.106    5.399   1.944   0.168  C26  K7F  22  
K7F  C27  C21  C  0  1  Y  N  N  54.600  -22.964  37.461    5.922   2.904  -0.706  C27  K7F  23  
K7F  C28  C22  C  0  1  Y  N  N  55.342  -21.870  37.861    7.288   3.079  -0.767  C28  K7F  24  
K7F  C29  C23  C  0  1  Y  N  N  55.895  -21.355  35.716    7.646   1.445   0.824  C29  K7F  25  
K7F  C3   C24  C  0  1  Y  N  N  52.288  -34.219  34.279   -6.479   1.178  -1.315  C3   K7F  26  
K7F  C30  C25  C  0  1  Y  N  N  55.176  -22.426  35.221    6.294   1.205   0.948  C30  K7F  27  
K7F  C4   C26  C  0  1  Y  N  N  50.578  -35.094  36.254   -6.864  -0.928   0.449  C4   K7F  28  
K7F  C5   C27  C  0  1  Y  N  N  50.243  -33.999  35.476   -5.630  -0.732  -0.136  C5   K7F  29  
K7F  C6   C28  C  0  1  Y  N  N  51.088  -33.554  34.470   -5.436   0.321  -1.012  C6   K7F  30  
K7F  C7   C29  C  0  1  N  N  N  50.689  -32.417  33.558   -4.084   0.533  -1.643  C7   K7F  31  
K7F  C8   C30  C  0  1  N  N  N  50.072  -30.097  33.307   -2.053   1.840  -1.480  C8   K7F  32  
K7F  C9   C31  C  0  1  N  N  N  49.712  -28.815  34.042   -1.315   2.873  -0.625  C9   K7F  33  
K7F  N1   N2   N  0  1  N  N  N  50.483  -31.138  34.248   -3.280   1.420  -0.791  N1   K7F  34  
K7F  N2   N3   N  0  1  N  N  N  51.918  -27.719  34.051   -0.075   1.114   0.542  N2   K7F  35  
K7F  N3   N4   N  0  1  Y  N  N  52.131  -26.241  35.760    2.084   0.271   0.276  N3   K7F  36  
K7F  N4   N5   N  0  1  N  N  N  47.752  -28.593  40.632    1.343  -6.688  -0.370  N4   K7F  37  
K7F  N5   N6   N  0  1  Y  N  N  53.481  -26.045  33.806    1.763   2.552   0.530  N5   K7F  38  
K7F  N6   N7   N  0  1  Y  N  N  55.990  -21.065  37.016    8.098   2.356  -0.017  N6   K7F  39  
K7F  O1   O2   O  0  1  N  N  N  52.402  -24.834  37.548    4.207  -0.646   0.004  O1   K7F  40  
K7F  H1   H1   H  0  1  N  N  N  53.686  -38.192  37.352  -11.133   0.426   0.886  H1   K7F  41  
K7F  H2   H2   H  0  1  N  N  N  54.093  -36.840  36.348  -10.127   1.296  -0.140  H2   K7F  42  
K7F  H3   H3   H  0  1  N  N  N  52.061  -31.498  35.584   -2.328  -0.081   0.328  H3   K7F  43  
K7F  H4   H4   H  0  1  N  N  N  52.473  -30.475  34.167   -3.902   0.453   0.966  H4   K7F  44  
K7F  H5   H5   H  0  1  N  N  N  52.386  -29.109  36.205   -2.917   2.637   1.587  H5   K7F  45  
K7F  H6   H6   H  0  1  N  N  N  50.717  -29.681  36.542   -2.025   1.303   2.358  H6   K7F  46  
K7F  H7   H7   H  0  1  N  N  N  50.495  -27.551  35.558   -0.487   3.001   1.361  H7   K7F  47  
K7F  H8   H8   H  0  1  N  N  N  53.814  -26.965  39.563    3.041  -1.501   2.859  H8   K7F  48  
K7F  H9   H9   H  0  1  N  N  N  53.286  -28.422  38.654    4.135  -2.887   3.080  H9   K7F  49  
K7F  H10  H10  H  0  1  N  N  N  53.752  -26.930  37.768    4.721  -1.410   2.280  H10  K7F  50  
K7F  H11  H11  H  0  1  N  N  N  51.138  -28.568  39.789    2.689  -4.439   1.910  H11  K7F  51  
K7F  H12  H12  H  0  1  N  N  N  53.571  -35.813  34.884   -8.533   1.659  -0.979  H12  K7F  52  
K7F  H13  H13  H  0  1  N  N  N  48.160  -25.624  38.921    2.340  -4.011  -2.346  H13  K7F  53  
K7F  H14  H14  H  0  1  N  N  N  49.434  -23.990  36.577    4.431  -1.800  -2.977  H14  K7F  54  
K7F  H15  H15  H  0  1  N  N  N  48.889  -23.415  38.189    2.678  -1.802  -3.284  H15  K7F  55  
K7F  H16  H16  H  0  1  N  N  N  50.585  -23.142  37.664    3.410  -0.503  -2.312  H16  K7F  56  
K7F  H17  H17  H  0  1  N  N  N  54.826  -24.471  33.786    3.436   3.803   0.503  H17  K7F  57  
K7F  H18  H18  H  0  1  N  N  N  54.097  -23.579  38.192    5.264   3.498  -1.323  H18  K7F  58  
K7F  H19  H19  H  0  1  N  N  N  55.401  -21.653  38.917    7.701   3.817  -1.439  H19  K7F  59  
K7F  H20  H20  H  0  1  N  N  N  56.409  -20.717  35.012    8.345   0.876   1.419  H20  K7F  60  
K7F  H21  H21  H  0  1  N  N  N  52.968  -33.878  33.513   -6.323   1.995  -2.003  H21  K7F  61  
K7F  H22  H22  H  0  1  N  N  N  55.133  -22.610  34.158    5.931   0.458   1.639  H22  K7F  62  
K7F  H23  H23  H  0  1  N  N  N  49.904  -35.425  37.031   -7.012  -1.746   1.139  H23  K7F  63  
K7F  H24  H24  H  0  1  N  N  N  49.311  -33.484  35.655   -4.812  -1.397   0.097  H24  K7F  64  
K7F  H25  H25  H  0  1  N  N  N  49.751  -32.692  33.053   -3.578  -0.427  -1.748  H25  K7F  65  
K7F  H26  H26  H  0  1  N  N  N  51.482  -32.281  32.808   -4.209   0.988  -2.625  H26  K7F  66  
K7F  H27  H27  H  0  1  N  N  N  49.195  -30.447  32.742   -2.309   2.282  -2.443  H27  K7F  67  
K7F  H28  H28  H  0  1  N  N  N  50.899  -29.893  32.611   -1.410   0.974  -1.637  H28  K7F  68  
K7F  H29  H29  H  0  1  N  N  N  49.446  -28.041  33.307   -1.952   3.746  -0.479  H29  K7F  69  
K7F  H30  H30  H  0  1  N  N  N  48.852  -29.006  34.701   -0.396   3.173  -1.129  H30  K7F  70  
K7F  H32  H32  H  0  1  N  N  N  51.496  -27.458  33.183   -0.438   0.216   0.481  H32  K7F  71  
#   #
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
K7F  C8   C9   SING  N  N   1  
K7F  C8   N1   SING  N  N   2  
K7F  C7   N1   SING  N  N   3  
K7F  C7   C6   SING  N  N   4  
K7F  N5   C25  DOUB  Y  N   5  
K7F  N5   C13  SING  Y  N   6  
K7F  C9   C12  SING  N  N   7  
K7F  N2   C13  SING  N  N   8  
K7F  N2   C12  SING  N  N   9  
K7F  N1   C10  SING  N  N  10  
K7F  C3   C6   DOUB  Y  N  11  
K7F  C3   C2   SING  Y  N  12  
K7F  C25  C24  SING  Y  N  13  
K7F  C6   C5   SING  Y  N  14  
K7F  C13  N3   DOUB  Y  N  15  
K7F  C12  C11  SING  N  N  16  
K7F  C10  C11  SING  N  N  17  
K7F  C2   C1   DOUB  Y  N  18  
K7F  C30  C29  DOUB  Y  N  19  
K7F  C30  C26  SING  Y  N  20  
K7F  C5   C4   DOUB  Y  N  21  
K7F  C24  C26  SING  N  N  22  
K7F  C24  C14  DOUB  Y  N  23  
K7F  C29  N6   SING  Y  N  24  
K7F  N3   C14  SING  Y  N  25  
K7F  C1   C4   SING  Y  N  26  
K7F  C1   C    SING  N  N  27  
K7F  C26  C27  DOUB  Y  N  28  
K7F  C14  O1   SING  N  N  29  
K7F  C    N    SING  N  N  30  
K7F  C    O    DOUB  N  N  31  
K7F  N6   C28  DOUB  Y  N  32  
K7F  C27  C28  SING  Y  N  33  
K7F  O1   C15  SING  N  N  34  
K7F  C23  C22  SING  N  N  35  
K7F  C15  C22  DOUB  Y  N  36  
K7F  C15  C16  SING  Y  N  37  
K7F  C22  C21  SING  Y  N  38  
K7F  C17  C16  SING  N  N  39  
K7F  C16  C18  DOUB  Y  N  40  
K7F  C21  C19  DOUB  Y  N  41  
K7F  C18  C19  SING  Y  N  42  
K7F  C19  C20  SING  N  N  43  
K7F  C20  N4   TRIP  N  N  44  
K7F  N    H1   SING  N  N  45  
K7F  N    H2   SING  N  N  46  
K7F  C10  H3   SING  N  N  47  
K7F  C10  H4   SING  N  N  48  
K7F  C11  H5   SING  N  N  49  
K7F  C11  H6   SING  N  N  50  
K7F  C12  H7   SING  N  N  51  
K7F  C17  H8   SING  N  N  52  
K7F  C17  H9   SING  N  N  53  
K7F  C17  H10  SING  N  N  54  
K7F  C18  H11  SING  N  N  55  
K7F  C2   H12  SING  N  N  56  
K7F  C21  H13  SING  N  N  57  
K7F  C23  H14  SING  N  N  58  
K7F  C23  H15  SING  N  N  59  
K7F  C23  H16  SING  N  N  60  
K7F  C25  H17  SING  N  N  61  
K7F  C27  H18  SING  N  N  62  
K7F  C28  H19  SING  N  N  63  
K7F  C29  H20  SING  N  N  64  
K7F  C3   H21  SING  N  N  65  
K7F  C30  H22  SING  N  N  66  
K7F  C4   H23  SING  N  N  67  
K7F  C5   H24  SING  N  N  68  
K7F  C7   H25  SING  N  N  69  
K7F  C7   H26  SING  N  N  70  
K7F  C8   H27  SING  N  N  71  
K7F  C8   H28  SING  N  N  72  
K7F  C9   H29  SING  N  N  73  
K7F  C9   H30  SING  N  N  74  
K7F  N2   H32  SING  N  N  75  
#   #
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
K7F  SMILES            ACDLabs               12.01  "NC(=O)c1ccc(cc1)CN2CCC(CC2)Nc5nc(Oc3c(cc(cc3C)C#N)C)c(c4ccncc4)cn5"  
K7F  InChI             InChI                 1.03   "InChI=1S/C31H31N7O2/c1-20-15-23(17-32)16-21(2)28(20)40-30-27(24-7-11-34-12-8-24)18-35-31(37-30)36-26-9-13-38(14-10-26)19-22-3-5-25(6-4-22)29(33)39/h3-8,11-12,15-16,18,26H,9-10,13-14,19H2,1-2H3,(H2,33,39)(H,35,36,37)"  
K7F  InChIKey          InChI                 1.03   VMVRZYRSNHFXGE-UHFFFAOYSA-N  
K7F  SMILES_CANONICAL  CACTVS                3.385  "Cc1cc(cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)C(N)=O)ncc2c5ccncc5)C#N"  
K7F  SMILES            CACTVS                3.385  "Cc1cc(cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)C(N)=O)ncc2c5ccncc5)C#N"  
K7F  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc(cc(c1Oc2c(cnc(n2)NC3CCN(CC3)Cc4ccc(cc4)C(=O)N)c5ccncc5)C)C#N"  
K7F  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc(cc(c1Oc2c(cnc(n2)NC3CCN(CC3)Cc4ccc(cc4)C(=O)N)c5ccncc5)C)C#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
K7F  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-5-(pyridin-4-yl)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzamide"  
K7F  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-[[4-[[4-(4-cyano-2,6-dimethyl-phenoxy)-5-pyridin-4-yl-pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
K7F  "Create component"  2020-12-02  RCSB  
K7F  "Initial release"   2021-03-31  RCSB  
##
