data_KUK
#

_chem_comp.id                                   KUK
_chem_comp.name                                 "(2~{S})-2-[[5-[[2,4-bis(azanyl)-6-oxidanylidene-5~{H}-pyrimidin-5-yl]carbamoylamino]pyridin-2-yl]carbonylamino]-4-(1~{H}-1,2,3,4-tetrazol-5-yl)butanoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H18 N12 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        TH9028
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-27
_chem_comp.pdbx_modified_date                   2021-07-02
_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                       458.392
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KUK
_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       6S4A
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
KUK  C15  C1   C  0  1  Y  N  N  -52.251  32.246   -3.031    0.181   1.837   0.925  C15  KUK   1  
KUK  C17  C2   C  0  1  N  N  N  -52.816  29.938   -2.136    2.633   1.538   0.652  C17  KUK   2  
KUK  C20  C3   C  0  1  N  N  S  -53.088  27.444   -1.560    5.041   1.258   0.405  C20  KUK   3  
KUK  C21  C4   C  0  1  N  N  N  -54.167  26.765   -2.402    5.945   0.128  -0.090  C21  KUK   4  
KUK  C22  C5   C  0  1  N  N  N  -55.346  27.668   -2.573    5.535  -1.185   0.580  C22  KUK   5  
KUK  C28  C6   C  0  1  N  N  N  -52.056  26.344   -1.439    5.522   2.570  -0.159  C28  KUK   6  
KUK  N01  N1   N  0  1  N  N  N  -50.800  40.364   -8.783   -9.234  -2.332  -0.138  N01  KUK   7  
KUK  C02  C7   C  0  1  N  N  N  -50.471  39.045   -8.424   -8.145  -1.516   0.003  C02  KUK   8  
KUK  N03  N2   N  0  1  N  N  N  -51.013  38.008   -9.249   -8.236  -0.281  -0.491  N03  KUK   9  
KUK  C04  C8   C  0  1  N  N  N  -50.778  36.661   -8.922   -7.249   0.583  -0.409  C04  KUK  10  
KUK  N05  N3   N  0  1  N  N  N  -51.314  35.652   -9.781   -7.364   1.829  -0.917  N05  KUK  11  
KUK  C06  C9   C  0  1  N  N  S  -49.945  36.338   -7.798   -5.976   0.126   0.279  C06  KUK  12  
KUK  N07  N4   N  0  1  N  N  N  -49.690  34.995   -7.377   -4.870   0.260  -0.672  N07  KUK  13  
KUK  C08  C10  C  0  1  N  N  N  -50.591  34.525   -6.364   -3.609   0.415  -0.221  C08  KUK  14  
KUK  O09  O1   O  0  1  N  N  N  -51.530  35.155   -5.920   -3.390   0.444   0.974  O09  KUK  15  
KUK  N10  N5   N  0  1  N  N  N  -50.259  33.198   -5.969   -2.591   0.538  -1.096  N10  KUK  16  
KUK  C11  C11  C  0  1  Y  N  N  -50.930  32.454   -4.993   -1.304   0.809  -0.634  C11  KUK  17  
KUK  C12  C12  C  0  1  Y  N  N  -50.843  31.047   -5.100   -0.192   0.300  -1.303  C12  KUK  18  
KUK  N13  N6   N  0  1  Y  N  N  -51.458  30.306   -4.178    1.024   0.546  -0.872  N13  KUK  19  
KUK  C14  C13  C  0  1  Y  N  N  -52.122  30.866   -3.157    1.245   1.289   0.207  C14  KUK  20  
KUK  C16  C14  C  0  1  Y  N  N  -51.624  33.075   -3.959   -1.113   1.593   0.502  C16  KUK  21  
KUK  O18  O2   O  0  1  N  N  N  -53.540  30.371   -1.265    2.843   2.217   1.638  O18  KUK  22  
KUK  N19  N7   N  0  1  N  N  N  -52.536  28.536   -2.335    3.666   1.012  -0.036  N19  KUK  23  
KUK  C23  C15  C  0  1  Y  N  N  -56.350  27.055   -3.520    6.426  -2.298   0.092  C23  KUK  24  
KUK  N24  N8   N  0  1  Y  N  N  -56.206  26.893   -4.850    7.155  -3.136   0.852  N24  KUK  25  
KUK  N25  N9   N  0  1  Y  N  N  -57.323  26.332   -5.316    7.768  -3.940   0.051  N25  KUK  26  
KUK  N26  N10  N  0  1  Y  N  N  -58.151  26.155   -4.330    7.453  -3.639  -1.161  N26  KUK  27  
KUK  N27  N11  N  0  1  Y  N  N  -57.565  26.586   -3.201    6.637  -2.642  -1.155  N27  KUK  28  
KUK  O29  O3   O  0  1  N  N  N  -51.147  26.202   -2.293    4.791   3.232  -0.858  O29  KUK  29  
KUK  O30  O4   O  0  1  N  N  N  -52.130  25.547   -0.479    6.762   3.004   0.115  O30  KUK  30  
KUK  C31  C16  C  0  1  N  N  N  -49.395  37.361   -6.921   -5.979  -1.297   0.805  C31  KUK  31  
KUK  O32  O5   O  0  1  N  N  N  -48.761  37.062   -5.915   -5.011  -1.765   1.373  O32  KUK  32  
KUK  N33  N12  N  0  1  N  N  N  -49.654  38.731   -7.294   -7.089  -2.011   0.623  N33  KUK  33  
KUK  H1   H1   H  0  1  N  N  N  -52.830  32.669   -2.224    0.366   2.440   1.801  H1   KUK  34  
KUK  H2   H2   H  0  1  N  N  N  -53.472  27.761   -0.579    5.072   1.297   1.494  H2   KUK  35  
KUK  H3   H3   H  0  1  N  N  N  -54.489  25.841   -1.900    5.846   0.031  -1.171  H3   KUK  36  
KUK  H4   H4   H  0  1  N  N  N  -53.753  26.520   -3.391    6.982   0.355   0.161  H4   KUK  37  
KUK  H5   H5   H  0  1  N  N  N  -55.007  28.632   -2.979    5.634  -1.088   1.661  H5   KUK  38  
KUK  H6   H6   H  0  1  N  N  N  -55.823  27.830   -1.595    4.499  -1.412   0.329  H6   KUK  39  
KUK  H7   H7   H  0  1  N  N  N  -51.383  40.535   -9.577   -9.210  -3.237   0.212  H7   KUK  40  
KUK  H8   H8   H  0  1  N  N  N  -50.451  41.131   -8.244  -10.030  -2.007  -0.587  H8   KUK  41  
KUK  H9   H9   H  0  1  N  N  N  -51.841  35.912  -10.590   -8.187   2.101  -1.353  H9   KUK  42  
KUK  H10  H10  H  0  1  N  N  N  -51.162  34.686   -9.573   -6.624   2.451  -0.846  H10  KUK  43  
KUK  H11  H11  H  0  1  N  N  N  -49.041  36.346   -8.425   -5.784   0.795   1.117  H11  KUK  44  
KUK  H12  H12  H  0  1  N  N  N  -48.952  34.435   -7.754   -5.044   0.237  -1.626  H12  KUK  45  
KUK  H13  H13  H  0  1  N  N  N  -49.483  32.763   -6.426   -2.754   0.438  -2.047  H13  KUK  46  
KUK  H14  H14  H  0  1  N  N  N  -50.293  30.585   -5.907   -0.333  -0.309  -2.184  H14  KUK  47  
KUK  H15  H15  H  0  1  N  N  N  -51.674  34.151   -3.879   -1.956   2.001   1.041  H15  KUK  48  
KUK  H16  H16  H  0  1  N  N  N  -51.905  28.298   -3.073    3.498   0.470  -0.823  H16  KUK  49  
KUK  H17  H17  H  0  1  N  N  N  -55.405  27.148   -5.391    7.210  -3.135   1.821  H17  KUK  50  
KUK  H18  H18  H  0  1  N  N  N  -51.433  24.905   -0.546    7.025   3.852  -0.270  H18  KUK  51  
#   #
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
KUK  N05  C04  SING  N  N   1  
KUK  N03  C04  DOUB  N  N   2  
KUK  N03  C02  SING  N  N   3  
KUK  C04  C06  SING  N  N   4  
KUK  N01  C02  SING  N  N   5  
KUK  C02  N33  DOUB  N  N   6  
KUK  C06  N07  SING  N  N   7  
KUK  C06  C31  SING  N  N   8  
KUK  N07  C08  SING  N  N   9  
KUK  N33  C31  SING  N  N  10  
KUK  C31  O32  DOUB  N  N  11  
KUK  C08  N10  SING  N  N  12  
KUK  C08  O09  DOUB  N  N  13  
KUK  N10  C11  SING  N  N  14  
KUK  N25  N24  SING  Y  N  15  
KUK  N25  N26  DOUB  Y  N  16  
KUK  C12  C11  DOUB  Y  N  17  
KUK  C12  N13  SING  Y  N  18  
KUK  C11  C16  SING  Y  N  19  
KUK  N24  C23  SING  Y  N  20  
KUK  N26  N27  SING  Y  N  21  
KUK  N13  C14  DOUB  Y  N  22  
KUK  C16  C15  DOUB  Y  N  23  
KUK  C23  N27  DOUB  Y  N  24  
KUK  C23  C22  SING  N  N  25  
KUK  C14  C15  SING  Y  N  26  
KUK  C14  C17  SING  N  N  27  
KUK  C22  C21  SING  N  N  28  
KUK  C21  C20  SING  N  N  29  
KUK  N19  C17  SING  N  N  30  
KUK  N19  C20  SING  N  N  31  
KUK  O29  C28  DOUB  N  N  32  
KUK  C17  O18  DOUB  N  N  33  
KUK  C20  C28  SING  N  N  34  
KUK  C28  O30  SING  N  N  35  
KUK  C15  H1   SING  N  N  36  
KUK  C20  H2   SING  N  N  37  
KUK  C21  H3   SING  N  N  38  
KUK  C21  H4   SING  N  N  39  
KUK  C22  H5   SING  N  N  40  
KUK  C22  H6   SING  N  N  41  
KUK  N01  H7   SING  N  N  42  
KUK  N01  H8   SING  N  N  43  
KUK  N05  H9   SING  N  N  44  
KUK  N05  H10  SING  N  N  45  
KUK  C06  H11  SING  N  N  46  
KUK  N07  H12  SING  N  N  47  
KUK  N10  H13  SING  N  N  48  
KUK  C12  H14  SING  N  N  49  
KUK  C16  H15  SING  N  N  50  
KUK  N19  H16  SING  N  N  51  
KUK  N24  H17  SING  N  N  52  
KUK  O30  H18  SING  N  N  53  
#   #
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
KUK  InChI             InChI                 1.03   "InChI=1S/C16H18N12O5/c17-11-10(13(30)24-15(18)23-11)22-16(33)20-6-1-2-7(19-5-6)12(29)21-8(14(31)32)3-4-9-25-27-28-26-9/h1-2,5,8,10H,3-4H2,(H,21,29)(H,31,32)(H2,20,22,33)(H,25,26,27,28)(H4,17,18,23,24,30)/t8-,10-/m0/s1"  
KUK  InChIKey          InChI                 1.03   AFYCZELCTVXAOG-WPRPVWTQSA-N  
KUK  SMILES_CANONICAL  CACTVS                3.385  "NC1=NC(=O)[C@@H](NC(=O)Nc2ccc(nc2)C(=O)N[C@@H](CCc3[nH]nnn3)C(O)=O)C(=N1)N"  
KUK  SMILES            CACTVS                3.385  "NC1=NC(=O)[CH](NC(=O)Nc2ccc(nc2)C(=O)N[CH](CCc3[nH]nnn3)C(O)=O)C(=N1)N"  
KUK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ncc1NC(=O)NC2C(=NC(=NC2=O)N)N)C(=O)N[C@@H](CCc3[nH]nnn3)C(=O)O"  
KUK  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ncc1NC(=O)NC2C(=NC(=NC2=O)N)N)C(=O)NC(CCc3[nH]nnn3)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          KUK
_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       "(2~{S})-2-[[5-[[2,4-bis(azanyl)-6-oxidanylidene-5~{H}-pyrimidin-5-yl]carbamoylamino]pyridin-2-yl]carbonylamino]-4-(1~{H}-1,2,3,4-tetrazol-5-yl)butanoic acid"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     KUK
_pdbx_chem_comp_synonyms.name        TH9028
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
KUK  "Create component"  2019-06-27  PDBE  
KUK  "Modify synonyms"   2021-03-01  PDBE  
KUK  "Initial release"   2021-07-07  RCSB  
##
