data_K1E
#

_chem_comp.id                                   K1E
_chem_comp.name                                 "methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H32 N10 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-04-15
_chem_comp.pdbx_modified_date                   2019-10-25
_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                       504.587
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    K1E
_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       6RFJ
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
K1E  C1   C1   C  0  1  N  N  N  -26.176  -38.631   -5.855    6.479   6.195   0.331  C1   K1E   1  
K1E  C8   C2   C  0  1  Y  N  N  -20.206  -39.375   -6.928    3.302   1.078   0.121  C8   K1E   2  
K1E  C10  C3   C  0  1  Y  N  N  -19.468  -39.900   -9.054    2.108  -0.903   0.024  C10  K1E   3  
K1E  C11  C4   C  0  1  Y  N  N  -18.116  -39.909   -8.568    3.370  -1.602  -0.225  C11  K1E   4  
K1E  C13  C5   C  0  1  Y  N  N  -15.832  -40.167   -8.874    4.565  -3.528  -0.621  C13  K1E   5  
K1E  C14  C6   C  0  1  Y  N  N  -15.573  -39.896   -7.527    5.767  -2.827  -0.687  C14  K1E   6  
K1E  C15  C7   C  0  1  Y  N  N  -16.615  -39.625   -6.689    5.778  -1.471  -0.511  C15  K1E   7  
K1E  C16  C8   C  0  1  Y  N  N  -17.934  -39.623   -7.187    4.552  -0.826  -0.273  C16  K1E   8  
K1E  C19  C9   C  0  1  N  N  N  -15.246  -40.717  -11.163    3.934  -5.673   0.337  C19  K1E   9  
K1E  C22  C10  C  0  1  N  N  N  -21.127  -40.153  -10.853   -0.335  -0.863   0.337  C22  K1E  10  
K1E  C24  C11  C  0  1  N  N  N  -23.178  -38.857  -11.542   -2.187   0.438  -0.721  C24  K1E  11  
K1E  C27  C12  C  0  1  N  N  N  -21.279  -41.066  -12.055   -1.359  -1.812   0.963  C27  K1E  12  
K1E  C30  C13  C  0  1  N  N  N  -27.151  -40.407  -12.997   -6.651   0.205   1.253  C30  K1E  13  
K1E  C32  C14  C  0  1  N  N  N  -26.226  -40.039  -15.242   -6.217   1.652  -0.769  C32  K1E  14  
K1E  C33  C15  C  0  1  N  N  N  -24.831  -40.298  -14.678   -5.019   0.753  -1.093  C33  K1E  15  
K1E  C34  C16  C  0  1  N  N  N  -28.059  -41.699  -14.913   -8.469   0.816  -0.275  C34  K1E  16  
K1E  N2   N1   N  0  1  Y  N  N  -24.818  -38.850   -6.329    5.901   4.852   0.242  N2   K1E  17  
K1E  N3   N2   N  0  1  Y  N  N  -24.576  -39.161   -7.647    6.606   3.665   0.005  N3   K1E  18  
K1E  C4   C17  C  0  1  Y  N  N  -23.264  -39.291   -7.726    5.752   2.673  -0.004  C4   K1E  19  
K1E  C5   C18  C  0  1  Y  N  N  -22.660  -39.071   -6.485    4.470   3.192   0.226  C5   K1E  20  
K1E  C6   C19  C  0  1  Y  N  N  -23.683  -38.794   -5.624    4.586   4.536   0.380  C6   K1E  21  
K1E  N7   N3   N  0  1  N  N  N  -21.302  -39.109   -6.129    3.275   2.451   0.292  N7   K1E  22  
K1E  N9   N4   N  0  1  Y  N  N  -20.471  -39.635   -8.222    2.153   0.412   0.184  N9   K1E  23  
K1E  N12  N5   N  0  1  Y  N  N  -17.063  -40.177   -9.396    3.424  -2.920  -0.398  N12  K1E  24  
K1E  N17  N6   N  0  1  Y  N  N  -18.990  -39.352   -6.350    4.465   0.499  -0.100  N17  K1E  25  
K1E  C18  C20  C  0  1  N  N  N  -14.702  -40.471   -9.829    4.575  -5.022  -0.817  C18  K1E  26  
K1E  N20  N7   N  0  1  N  N  N  -15.655  -40.909  -12.205    3.440  -6.175   1.228  N20  K1E  27  
K1E  N21  N8   N  0  1  N  N  N  -19.761  -40.155  -10.347    0.913  -1.588   0.086  N21  K1E  28  
K1E  C23  C21  C  0  1  N  N  N  -21.689  -38.774  -11.155   -0.883  -0.319  -0.984  C23  K1E  29  
K1E  C25  C22  C  0  1  N  N  N  -23.419  -39.876  -12.667   -3.211  -0.511  -0.096  C25  K1E  30  
K1E  C26  C23  C  0  1  N  N  N  -22.754  -41.232  -12.411   -2.662  -1.055   1.225  C26  K1E  31  
K1E  N28  N9   N  0  1  N  N  N  -24.774  -39.908  -13.256   -4.462   0.216   0.156  N28  K1E  32  
K1E  C29  C24  C  0  1  N  N  N  -25.752  -40.689  -12.489   -5.436  -0.637   0.850  C29  K1E  33  
K1E  N31  N10  N  0  1  N  N  N  -27.246  -40.727  -14.429   -7.165   0.888   0.057  N31  K1E  34  
K1E  O35  O1   O  0  1  N  N  N  -28.156  -41.983  -16.085   -8.876   1.388  -1.267  O35  K1E  35  
K1E  O36  O2   O  0  1  N  N  N  -28.741  -42.308  -13.927   -9.321   0.112   0.494  O36  K1E  36  
K1E  C37  C25  C  0  1  N  N  N  -29.641  -43.368  -14.342  -10.711   0.078   0.076  C37  K1E  37  
K1E  H1   H1   H  0  1  N  N  N  -26.881  -38.756   -6.690    6.759   6.402   1.364  H1   K1E  38  
K1E  H2   H2   H  0  1  N  N  N  -26.411  -39.360   -5.065    7.363   6.253  -0.304  H2   K1E  39  
K1E  H3   H3   H  0  1  N  N  N  -26.263  -37.612   -5.451    5.745   6.929  -0.001  H3   K1E  40  
K1E  H4   H4   H  0  1  N  N  N  -14.559  -39.901   -7.154    6.691  -3.355  -0.871  H4   K1E  41  
K1E  H5   H5   H  0  1  N  N  N  -16.430  -39.412   -5.646    6.700  -0.912  -0.558  H5   K1E  42  
K1E  H6   H6   H  0  1  N  N  N  -21.763  -40.577  -10.062   -0.143  -0.035   1.019  H6   K1E  43  
K1E  H7   H7   H  0  1  N  N  N  -23.514  -37.866  -11.881   -1.995   1.266  -0.039  H7   K1E  44  
K1E  H8   H8   H  0  1  N  N  N  -23.759  -39.158  -10.658   -2.577   0.825  -1.663  H8   K1E  45  
K1E  H9   H9   H  0  1  N  N  N  -20.850  -42.051  -11.819   -1.551  -2.640   0.280  H9   K1E  46  
K1E  H10  H10  H  0  1  N  N  N  -20.746  -40.629  -12.912   -0.968  -2.199   1.904  H10  K1E  47  
K1E  H11  H11  H  0  1  N  N  N  -27.384  -39.343  -12.846   -7.425  -0.443   1.666  H11  K1E  48  
K1E  H12  H12  H  0  1  N  N  N  -27.871  -41.023  -12.439   -6.354   0.941   2.000  H12  K1E  49  
K1E  H13  H13  H  0  1  N  N  N  -26.425  -38.957  -15.233   -5.878   2.530  -0.219  H13  K1E  50  
K1E  H14  H14  H  0  1  N  N  N  -26.274  -40.413  -16.276   -6.704   1.961  -1.694  H14  K1E  51  
K1E  H15  H15  H  0  1  N  N  N  -24.595  -41.368  -14.771   -5.344  -0.069  -1.730  H15  K1E  52  
K1E  H16  H16  H  0  1  N  N  N  -24.095  -39.710  -15.246   -4.257   1.336  -1.610  H16  K1E  53  
K1E  H17  H17  H  0  1  N  N  N  -22.728  -39.535   -8.631    5.994   1.633  -0.163  H17  K1E  54  
K1E  H18  H18  H  0  1  N  N  N  -23.592  -38.571   -4.571    3.781   5.228   0.574  H18  K1E  55  
K1E  H19  H19  H  0  1  N  N  N  -21.101  -38.918   -5.168    2.432   2.903   0.456  H19  K1E  56  
K1E  H20  H20  H  0  1  N  N  N  -14.160  -41.364   -9.484    4.027  -5.273  -1.726  H20  K1E  57  
K1E  H21  H21  H  0  1  N  N  N  -14.013  -39.615   -9.866    5.604  -5.371  -0.906  H21  K1E  58  
K1E  H22  H22  H  0  1  N  N  N  -19.394  -41.065  -10.541    0.899  -2.550  -0.037  H22  K1E  59  
K1E  H23  H23  H  0  1  N  N  N  -21.125  -38.330  -11.989   -0.154   0.357  -1.429  H23  K1E  60  
K1E  H24  H24  H  0  1  N  N  N  -21.584  -38.140  -10.263   -1.075  -1.148  -1.666  H24  K1E  61  
K1E  H25  H25  H  0  1  N  N  N  -22.809  -39.467  -13.486   -3.403  -1.339  -0.778  H25  K1E  62  
K1E  H26  H26  H  0  1  N  N  N  -23.270  -41.733  -11.578   -3.392  -1.731   1.670  H26  K1E  63  
K1E  H27  H27  H  0  1  N  N  N  -22.837  -41.849  -13.318   -2.470  -0.227   1.907  H27  K1E  64  
K1E  H29  H29  H  0  1  N  N  N  -25.532  -41.761  -12.602   -4.976  -1.063   1.742  H29  K1E  65  
K1E  H30  H30  H  0  1  N  N  N  -25.687  -40.412  -11.426   -5.755  -1.440   0.185  H30  K1E  66  
K1E  H31  H31  H  0  1  N  N  N  -30.142  -43.791  -13.459  -11.288  -0.522   0.780  H31  K1E  67  
K1E  H32  H32  H  0  1  N  N  N  -30.395  -42.960  -15.031  -11.109   1.093   0.053  H32  K1E  68  
K1E  H33  H33  H  0  1  N  N  N  -29.068  -44.157  -14.852  -10.782  -0.362  -0.919  H33  K1E  69  
#   #
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
K1E  O35  C34  DOUB  N  N   1  
K1E  C32  C33  SING  N  N   2  
K1E  C32  N31  SING  N  N   3  
K1E  C34  N31  SING  N  N   4  
K1E  C34  O36  SING  N  N   5  
K1E  C33  N28  SING  N  N   6  
K1E  N31  C30  SING  N  N   7  
K1E  C37  O36  SING  N  N   8  
K1E  N28  C25  SING  N  N   9  
K1E  N28  C29  SING  N  N  10  
K1E  C30  C29  SING  N  N  11  
K1E  C25  C26  SING  N  N  12  
K1E  C25  C24  SING  N  N  13  
K1E  C26  C27  SING  N  N  14  
K1E  N20  C19  TRIP  N  N  15  
K1E  C27  C22  SING  N  N  16  
K1E  C24  C23  SING  N  N  17  
K1E  C19  C18  SING  N  N  18  
K1E  C23  C22  SING  N  N  19  
K1E  C22  N21  SING  N  N  20  
K1E  N21  C10  SING  N  N  21  
K1E  C18  C13  SING  N  N  22  
K1E  N12  C13  DOUB  Y  N  23  
K1E  N12  C11  SING  Y  N  24  
K1E  C10  C11  DOUB  Y  N  25  
K1E  C10  N9   SING  Y  N  26  
K1E  C13  C14  SING  Y  N  27  
K1E  C11  C16  SING  Y  N  28  
K1E  N9   C8   DOUB  Y  N  29  
K1E  C4   N3   DOUB  Y  N  30  
K1E  C4   C5   SING  Y  N  31  
K1E  N3   N2   SING  Y  N  32  
K1E  C14  C15  DOUB  Y  N  33  
K1E  C16  C15  SING  Y  N  34  
K1E  C16  N17  DOUB  Y  N  35  
K1E  C8   N17  SING  Y  N  36  
K1E  C8   N7   SING  N  N  37  
K1E  C5   N7   SING  N  N  38  
K1E  C5   C6   DOUB  Y  N  39  
K1E  N2   C1   SING  N  N  40  
K1E  N2   C6   SING  Y  N  41  
K1E  C1   H1   SING  N  N  42  
K1E  C1   H2   SING  N  N  43  
K1E  C1   H3   SING  N  N  44  
K1E  C14  H4   SING  N  N  45  
K1E  C15  H5   SING  N  N  46  
K1E  C22  H6   SING  N  N  47  
K1E  C24  H7   SING  N  N  48  
K1E  C24  H8   SING  N  N  49  
K1E  C27  H9   SING  N  N  50  
K1E  C27  H10  SING  N  N  51  
K1E  C30  H11  SING  N  N  52  
K1E  C30  H12  SING  N  N  53  
K1E  C32  H13  SING  N  N  54  
K1E  C32  H14  SING  N  N  55  
K1E  C33  H15  SING  N  N  56  
K1E  C33  H16  SING  N  N  57  
K1E  C4   H17  SING  N  N  58  
K1E  C6   H18  SING  N  N  59  
K1E  N7   H19  SING  N  N  60  
K1E  C18  H20  SING  N  N  61  
K1E  C18  H21  SING  N  N  62  
K1E  N21  H22  SING  N  N  63  
K1E  C23  H23  SING  N  N  64  
K1E  C23  H24  SING  N  N  65  
K1E  C25  H25  SING  N  N  66  
K1E  C26  H26  SING  N  N  67  
K1E  C26  H27  SING  N  N  68  
K1E  C29  H29  SING  N  N  69  
K1E  C29  H30  SING  N  N  70  
K1E  C37  H31  SING  N  N  71  
K1E  C37  H32  SING  N  N  72  
K1E  C37  H33  SING  N  N  73  
#   #
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
K1E  InChI             InChI                 1.03   "InChI=1S/C25H32N10O2/c1-33-16-19(15-27-33)30-24-31-21-8-5-18(9-10-26)28-22(21)23(32-24)29-17-3-6-20(7-4-17)34-11-13-35(14-12-34)25(36)37-2/h5,8,15-17,20H,3-4,6-7,9,11-14H2,1-2H3,(H2,29,30,31,32)/t17-,20-"  
K1E  InChIKey          InChI                 1.03   RPGMSHCJIWHISY-IRJFHVNHSA-N  
K1E  SMILES_CANONICAL  CACTVS                3.385  "COC(=O)N1CCN(CC1)[C@@H]2CC[C@H](CC2)Nc3nc(Nc4cnn(C)c4)nc5ccc(CC#N)nc35"  
K1E  SMILES            CACTVS                3.385  "COC(=O)N1CCN(CC1)[CH]2CC[CH](CC2)Nc3nc(Nc4cnn(C)c4)nc5ccc(CC#N)nc35"  
K1E  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cn1cc(cn1)Nc2nc3ccc(nc3c(n2)NC4CCC(CC4)N5CCN(CC5)C(=O)OC)CC#N"  
K1E  SMILES            "OpenEye OEToolkits"  2.0.7  "Cn1cc(cn1)Nc2nc3ccc(nc3c(n2)NC4CCC(CC4)N5CCN(CC5)C(=O)OC)CC#N"  
#
_pdbx_chem_comp_identifier.comp_id          K1E
_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       "methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
K1E  "Create component"  2019-04-15  EBI   
K1E  "Initial release"   2019-10-30  RCSB  
##
