data_KMK
#

_chem_comp.id                                   KMK
_chem_comp.name                                 "methyl 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-(3-oxidanylpropyl)amino]phenyl]carbonylpiperidine-4-carboxylate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H30 N8 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-07
_chem_comp.pdbx_modified_date                   2020-07-10
_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                       494.546
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KMK
_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       6RX6
_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
KMK  C2   C1   C  0  1  Y  N  N  10.714  -12.069  14.700  -6.975   2.260  -0.396  C2   KMK   1  
KMK  C7   C2   C  0  1  Y  N  N   9.255  -16.295  13.339  -4.891  -1.748   0.497  C7   KMK   2  
KMK  C4   C3   C  0  1  Y  N  N   8.477  -12.585  14.979  -4.823   2.395   0.443  C4   KMK   3  
KMK  C6   C4   C  0  1  Y  N  N   7.954  -15.993  13.747  -3.760  -1.056   0.930  C6   KMK   4  
KMK  CBG  C5   C  0  1  N  N  N  14.359  -20.948  19.254   9.363  -0.719   1.254  CBG  KMK   5  
KMK  OBE  O1   O  0  1  N  N  N  14.106  -20.336  20.523   8.183  -0.593   0.418  OBE  KMK   6  
KMK  CBD  C6   C  0  1  N  N  N  13.609  -19.092  20.327   7.595   0.612   0.370  CBD  KMK   7  
KMK  OBF  O2   O  0  1  N  N  N  14.294  -18.119  20.009   8.052   1.533   1.007  OBF  KMK   8  
KMK  CAZ  C7   C  0  1  N  N  N  12.093  -18.951  20.482   6.365   0.818  -0.476  CAZ  KMK   9  
KMK  CBA  C8   C  0  1  N  N  N  11.575  -18.365  19.198   5.254  -0.118   0.003  CBA  KMK  10  
KMK  CAV  C9   C  0  1  N  N  N  10.123  -18.067  19.366   4.017   0.069  -0.882  CAV  KMK  11  
KMK  CAY  C10  C  0  1  N  N  N  11.415  -20.269  20.713   5.899   2.271  -0.354  CAY  KMK  12  
KMK  CAX  C11  C  0  1  N  N  N   9.979  -19.942  21.053   4.670   2.485  -1.242  CAX  KMK  13  
KMK  NAW  N1   N  0  1  N  N  N   9.368  -19.254  19.858   3.649   1.492  -0.885  NAW  KMK  14  
KMK  CBB  C12  C  0  1  N  N  N   8.146  -19.616  19.369   2.398   1.877  -0.565  CBB  KMK  15  
KMK  OBC  O3   O  0  1  N  N  N   7.525  -20.563  19.828   2.132   3.060  -0.467  OBC  KMK  16  
KMK  CAU  C13  C  0  1  Y  N  N   7.577  -19.020  18.196   1.350   0.865  -0.335  CAU  KMK  17  
KMK  CAT  C14  C  0  1  Y  N  N   8.300  -18.929  17.022   0.441   1.024   0.716  CAT  KMK  18  
KMK  CAO  C15  C  0  1  Y  N  N   7.797  -18.326  15.876  -0.535   0.078   0.928  CAO  KMK  19  
KMK  CAQ  C16  C  0  1  Y  N  N   6.273  -18.523  18.133   1.260  -0.253  -1.169  CAQ  KMK  20  
KMK  CAR  C17  C  0  1  Y  N  N   5.747  -17.954  16.959   0.282  -1.196  -0.952  CAR  KMK  21  
KMK  CAS  C18  C  0  1  Y  N  N   6.491  -17.865  15.788  -0.619  -1.037   0.098  CAS  KMK  22  
KMK  N10  N2   N  0  1  N  N  N   6.026  -17.265  14.651  -1.606  -1.992   0.316  N10  KMK  23  
KMK  CAP  C19  C  0  1  N  N  N   4.601  -16.974  14.393  -1.695  -3.165  -0.556  CAP  KMK  24  
KMK  CBH  C20  C  0  1  N  N  N   4.339  -15.495  14.469  -0.837  -4.294   0.019  CBH  KMK  25  
KMK  CBI  C21  C  0  1  N  N  N   4.693  -14.943  15.851  -0.930  -5.520  -0.892  CBI  KMK  26  
KMK  OBJ  O4   O  0  1  N  N  N   4.736  -13.536  15.797  -0.128  -6.574  -0.356  OBJ  KMK  27  
KMK  C9   C22  C  0  1  N  N  N   6.924  -16.986  13.526  -2.557  -1.823   1.417  C9   KMK  28  
KMK  N5   N3   N  0  1  Y  N  N   7.658  -14.789  14.308  -3.732   0.259   0.916  N5   KMK  29  
KMK  C4A  C23  C  0  1  Y  N  N   8.681  -13.894  14.401  -4.794   0.933   0.486  C4A  KMK  30  
KMK  N4   N4   N  0  1  N  N  N   7.269  -12.218  15.399  -3.739   3.142   0.851  N4   KMK  31  
KMK  N3   N5   N  0  1  Y  N  N   9.485  -11.696  15.102  -5.927   2.977  -0.002  N3   KMK  32  
KMK  N2   N6   N  0  1  N  N  N  11.712  -11.193  14.813  -8.094   2.931  -0.849  N2   KMK  33  
KMK  N1   N7   N  0  1  Y  N  N  10.974  -13.277  14.165  -7.000   0.942  -0.382  N1   KMK  34  
KMK  C8A  C24  C  0  1  Y  N  N   9.987  -14.210  14.004  -5.946   0.235   0.045  C8A  KMK  35  
KMK  N8   N8   N  0  1  Y  N  N  10.297  -15.405  13.475  -5.953  -1.100   0.067  N8   KMK  36  
KMK  H1   H1   H  0  1  N  N  N   9.451  -17.262  12.901  -4.895  -2.828   0.514  H1   KMK  37  
KMK  H2   H2   H  0  1  N  N  N  14.763  -21.959  19.408   9.105  -0.478   2.285  H2   KMK  38  
KMK  H3   H3   H  0  1  N  N  N  13.420  -21.011  18.684   9.738  -1.741   1.202  H3   KMK  39  
KMK  H4   H4   H  0  1  N  N  N  15.088  -20.343  18.694  10.133  -0.031   0.902  H4   KMK  40  
KMK  H5   H5   H  0  1  N  N  N  11.874  -18.269  21.316   6.601   0.599  -1.518  H5   KMK  41  
KMK  H6   H6   H  0  1  N  N  N  11.714  -19.086  18.379   5.595  -1.151  -0.063  H6   KMK  42  
KMK  H7   H7   H  0  1  N  N  N  12.120  -17.438  18.967   5.001   0.117   1.036  H7   KMK  43  
KMK  H8   H8   H  0  1  N  N  N  10.009  -17.247  20.091   4.244  -0.251  -1.899  H8   KMK  44  
KMK  H9   H9   H  0  1  N  N  N   9.708  -17.758  18.395   3.192  -0.521  -0.486  H9   KMK  45  
KMK  H10  H10  H  0  1  N  N  N  11.462  -20.888  19.805   5.640   2.483   0.684  H10  KMK  46  
KMK  H11  H11  H  0  1  N  N  N  11.893  -20.804  21.546   6.700   2.938  -0.673  H11  KMK  47  
KMK  H12  H12  H  0  1  N  N  N   9.944  -19.275  21.927   4.275   3.489  -1.084  H12  KMK  48  
KMK  H13  H13  H  0  1  N  N  N   9.427  -20.867  21.275   4.950   2.364  -2.289  H13  KMK  49  
KMK  H14  H14  H  0  1  N  N  N   9.297  -19.344  16.994   0.506   1.888   1.360  H14  KMK  50  
KMK  H15  H15  H  0  1  N  N  N   8.447  -18.212  15.021  -1.237   0.200   1.740  H15  KMK  51  
KMK  H16  H16  H  0  1  N  N  N   5.649  -18.577  19.013   1.958  -0.376  -1.985  H16  KMK  52  
KMK  H17  H17  H  0  1  N  N  N   4.736  -17.575  16.968   0.212  -2.059  -1.596  H17  KMK  53  
KMK  H18  H18  H  0  1  N  N  N   3.985  -17.489  15.145  -2.733  -3.494  -0.619  H18  KMK  54  
KMK  H19  H19  H  0  1  N  N  N   4.334  -17.337  13.390  -1.335  -2.906  -1.552  H19  KMK  55  
KMK  H20  H20  H  0  1  N  N  N   4.949  -14.983  13.711   0.201  -3.966   0.081  H20  KMK  56  
KMK  H21  H21  H  0  1  N  N  N   3.273  -15.308  14.270  -1.197  -4.553   1.014  H21  KMK  57  
KMK  H22  H22  H  0  1  N  N  N   3.931  -15.259  16.578  -1.967  -5.848  -0.955  H22  KMK  58  
KMK  H23  H23  H  0  1  N  N  N   5.676  -15.328  16.159  -0.570  -5.261  -1.888  H23  KMK  59  
KMK  H24  H24  H  0  1  N  N  N   4.956  -13.192  16.655  -0.140  -7.384  -0.883  H24  KMK  60  
KMK  H25  H25  H  0  1  N  N  N   6.306  -16.643  12.683  -2.080  -1.274   2.229  H25  KMK  61  
KMK  H26  H26  H  0  1  N  N  N   7.422  -17.929  13.256  -2.873  -2.803   1.778  H26  KMK  62  
KMK  H27  H27  H  0  1  N  N  N   7.310  -11.286  15.759  -3.776   4.110   0.815  H27  KMK  63  
KMK  H28  H28  H  0  1  N  N  N   6.626  -12.252  14.634  -2.938   2.699   1.174  H28  KMK  64  
KMK  H29  H29  H  0  1  N  N  N  12.554  -11.599  14.458  -8.102   3.900  -0.874  H29  KMK  65  
KMK  H30  H30  H  0  1  N  N  N  11.493  -10.369  14.290  -8.873   2.432  -1.143  H30  KMK  66  
#   #
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
KMK  C7   N8   DOUB  Y  N   1  
KMK  C7   C6   SING  Y  N   2  
KMK  N8   C8A  SING  Y  N   3  
KMK  C9   C6   SING  N  N   4  
KMK  C9   N10  SING  N  N   5  
KMK  C6   N5   DOUB  Y  N   6  
KMK  C8A  N1   DOUB  Y  N   7  
KMK  C8A  C4A  SING  Y  N   8  
KMK  N1   C2   SING  Y  N   9  
KMK  N5   C4A  SING  Y  N  10  
KMK  CAP  CBH  SING  N  N  11  
KMK  CAP  N10  SING  N  N  12  
KMK  C4A  C4   DOUB  Y  N  13  
KMK  CBH  CBI  SING  N  N  14  
KMK  N10  CAS  SING  N  N  15  
KMK  C2   N2   SING  N  N  16  
KMK  C2   N3   DOUB  Y  N  17  
KMK  C4   N3   SING  Y  N  18  
KMK  C4   N4   SING  N  N  19  
KMK  CAS  CAO  DOUB  Y  N  20  
KMK  CAS  CAR  SING  Y  N  21  
KMK  OBJ  CBI  SING  N  N  22  
KMK  CAO  CAT  SING  Y  N  23  
KMK  CAR  CAQ  DOUB  Y  N  24  
KMK  CAT  CAU  DOUB  Y  N  25  
KMK  CAQ  CAU  SING  Y  N  26  
KMK  CAU  CBB  SING  N  N  27  
KMK  CBA  CAV  SING  N  N  28  
KMK  CBA  CAZ  SING  N  N  29  
KMK  CBG  OBE  SING  N  N  30  
KMK  CAV  NAW  SING  N  N  31  
KMK  CBB  OBC  DOUB  N  N  32  
KMK  CBB  NAW  SING  N  N  33  
KMK  NAW  CAX  SING  N  N  34  
KMK  OBF  CBD  DOUB  N  N  35  
KMK  CBD  CAZ  SING  N  N  36  
KMK  CBD  OBE  SING  N  N  37  
KMK  CAZ  CAY  SING  N  N  38  
KMK  CAY  CAX  SING  N  N  39  
KMK  C7   H1   SING  N  N  40  
KMK  CBG  H2   SING  N  N  41  
KMK  CBG  H3   SING  N  N  42  
KMK  CBG  H4   SING  N  N  43  
KMK  CAZ  H5   SING  N  N  44  
KMK  CBA  H6   SING  N  N  45  
KMK  CBA  H7   SING  N  N  46  
KMK  CAV  H8   SING  N  N  47  
KMK  CAV  H9   SING  N  N  48  
KMK  CAY  H10  SING  N  N  49  
KMK  CAY  H11  SING  N  N  50  
KMK  CAX  H12  SING  N  N  51  
KMK  CAX  H13  SING  N  N  52  
KMK  CAT  H14  SING  N  N  53  
KMK  CAO  H15  SING  N  N  54  
KMK  CAQ  H16  SING  N  N  55  
KMK  CAR  H17  SING  N  N  56  
KMK  CAP  H18  SING  N  N  57  
KMK  CAP  H19  SING  N  N  58  
KMK  CBH  H20  SING  N  N  59  
KMK  CBH  H21  SING  N  N  60  
KMK  CBI  H22  SING  N  N  61  
KMK  CBI  H23  SING  N  N  62  
KMK  OBJ  H24  SING  N  N  63  
KMK  C9   H25  SING  N  N  64  
KMK  C9   H26  SING  N  N  65  
KMK  N4   H27  SING  N  N  66  
KMK  N4   H28  SING  N  N  67  
KMK  N2   H29  SING  N  N  68  
KMK  N2   H30  SING  N  N  69  
#   #
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
KMK  InChI             InChI                 1.03   "InChI=1S/C24H30N8O4/c1-36-23(35)16-7-10-31(11-8-16)22(34)15-3-5-18(6-4-15)32(9-2-12-33)14-17-13-27-21-19(28-17)20(25)29-24(26)30-21/h3-6,13,16,33H,2,7-12,14H2,1H3,(H4,25,26,27,29,30)"  
KMK  InChIKey          InChI                 1.03   NKRKEQBTIYLTPA-UHFFFAOYSA-N  
KMK  SMILES_CANONICAL  CACTVS                3.385  "COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(CCCO)Cc3cnc4nc(N)nc(N)c4n3"  
KMK  SMILES            CACTVS                3.385  "COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(CCCO)Cc3cnc4nc(N)nc(N)c4n3"  
KMK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(CCCO)Cc3cnc4c(n3)c(nc(n4)N)N"  
KMK  SMILES            "OpenEye OEToolkits"  2.0.7  "COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(CCCO)Cc3cnc4c(n3)c(nc(n4)N)N"  
#
_pdbx_chem_comp_identifier.comp_id          KMK
_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 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-(3-oxidanylpropyl)amino]phenyl]carbonylpiperidine-4-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
KMK  "Create component"  2019-06-07  EBI   
KMK  "Initial release"   2020-07-15  RCSB  
##
