data_QKK
#

_chem_comp.id                                   QKK
_chem_comp.name                                 "5-[[4-(carbamimidamidocarbamoylamino)-3,5-bis(fluoranyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H11 F2 N7 O5 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-22
_chem_comp.pdbx_modified_date                   2020-08-28
_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                       435.386
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QKK
_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       6ZGM
_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
QKK  C    C1   C  0  1  N  N  N  -2.517  -30.358  4.914   7.116   0.767   0.026  C    QKK   1  
QKK  N    N1   N  0  1  N  N  N  -2.819  -31.582  4.847   8.089  -0.039  -0.516  N    QKK   2  
QKK  O    O1   O  0  1  N  N  N  -0.455  -29.082  8.132   2.669   1.479   1.076  O    QKK   3  
QKK  O4   O2   O  0  1  N  N  N  -8.711  -22.774  6.624  -5.611   2.637   1.778  O4   QKK   4  
QKK  C11  C2   C  0  1  N  N  N  -7.597  -23.056  6.103  -4.955   1.522   1.396  C11  QKK   5  
QKK  O3   O3   O  0  1  N  N  N  -7.520  -23.827  5.082  -5.057   0.501   2.051  O3   QKK   6  
QKK  C9   C3   C  0  1  Y  N  N  -6.476  -22.308  6.725  -4.120   1.540   0.196  C9   QKK   7  
QKK  N5   N2   N  0  1  Y  N  N  -6.595  -21.435  7.789  -3.966   2.629  -0.564  N5   QKK   8  
QKK  C10  C4   C  0  1  Y  N  N  -5.488  -20.785  8.147  -3.207   2.526  -1.595  C10  QKK   9  
QKK  S1   S1   S  0  1  Y  N  N  -4.172  -21.145  7.053  -2.558   0.895  -1.711  S1   QKK  10  
QKK  C8   C5   C  0  1  Y  N  N  -5.121  -22.249  6.138  -3.421   0.438  -0.244  C8   QKK  11  
QKK  N4   N3   N  0  1  N  N  N  -4.739  -22.971  5.052  -3.401  -0.805   0.357  N4   QKK  12  
QKK  S    S2   S  0  1  N  N  N  -3.246  -22.867  4.464  -2.503  -2.030  -0.304  S    QKK  13  
QKK  O1   O4   O  0  1  N  N  N  -3.250  -23.234  3.062  -2.663  -3.151   0.554  O1   QKK  14  
QKK  O2   O5   O  0  1  N  N  N  -2.685  -21.548  4.723  -2.822  -2.059  -1.688  O2   QKK  15  
QKK  C5   C6   C  0  1  Y  N  N  -2.403  -23.920  5.321  -0.811  -1.554  -0.192  C5   QKK  16  
QKK  C4   C7   C  0  1  Y  N  N  -1.936  -23.656  6.625  -0.072  -1.893   0.927  C4   QKK  17  
QKK  C3   C8   C  0  1  Y  N  N  -1.230  -24.636  7.339   1.258  -1.522   1.018  C3   QKK  18  
QKK  F    F1   F  0  1  N  N  N  -0.770  -24.382  8.581   1.979  -1.853   2.112  F    QKK  19  
QKK  C6   C9   C  0  1  Y  N  N  -2.197  -25.131  4.689  -0.222  -0.849  -1.226  C6   QKK  20  
QKK  C7   C10  C  0  1  Y  N  N  -1.521  -26.140  5.314   1.107  -0.475  -1.142  C7   QKK  21  
QKK  F1   F2   F  0  1  N  N  N  -1.388  -27.247  4.573   1.680   0.214  -2.152  F1   QKK  22  
QKK  C2   C11  C  0  1  Y  N  N  -0.956  -25.956  6.695   1.851  -0.808  -0.016  C2   QKK  23  
QKK  N3   N4   N  0  1  N  N  N  -0.361  -26.953  7.421   3.198  -0.431   0.072  N3   QKK  24  
QKK  C1   C12  C  0  1  N  N  N  -0.679  -28.265  7.242   3.530   0.766   0.596  C1   QKK  25  
QKK  N2   N5   N  0  1  N  N  N  -1.340  -28.675  6.153   4.814   1.173   0.588  N2   QKK  26  
QKK  N1   N6   N  0  1  N  N  N  -1.898  -29.946  6.029   5.806   0.352   0.035  N1   QKK  27  
QKK  N6   N7   N  0  1  N  N  N  -2.746  -29.533  3.781   7.437   1.922   0.538  N6   QKK  28  
QKK  H1   H1   H  0  1  N  N  N  -2.595  -32.194  5.605   7.851  -0.900  -0.893  H1   QKK  29  
QKK  H2   H2   H  0  1  N  N  N  -3.282  -31.939  4.036   9.014   0.254  -0.522  H2   QKK  30  
QKK  H3   H3   H  0  1  N  N  N  -9.405  -23.211  6.145  -6.137   2.528   2.583  H3   QKK  31  
QKK  H4   H4   H  0  1  N  N  N  -5.414  -20.125  8.998  -2.999   3.325  -2.291  H4   QKK  32  
QKK  H5   H5   H  0  1  N  N  N  -5.355  -22.711  4.308  -3.913  -0.961   1.166  H5   QKK  33  
QKK  H6   H6   H  0  1  N  N  N  -2.123  -22.693  7.077  -0.534  -2.447   1.731  H6   QKK  34  
QKK  H7   H7   H  0  1  N  N  N  -2.575  -25.282  3.689  -0.801  -0.591  -2.100  H7   QKK  35  
QKK  H8   H8   H  0  1  N  N  N   0.328  -26.710  8.104   3.892  -1.031  -0.243  H8   QKK  36  
QKK  H9   H9   H  0  1  N  N  N  -2.391  -28.608  3.913   6.752   2.489   0.924  H9   QKK  37  
QKK  H10  H10  H  0  1  N  N  N  -1.439  -28.037  5.389   5.053   2.034   0.965  H10  QKK  38  
QKK  H11  H11  H  0  1  N  N  N  -1.834  -30.576  6.803   5.567  -0.509  -0.342  H11  QKK  39  
#   #
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
QKK  O1   S    DOUB  N  N   1  
QKK  N6   C    DOUB  N  N   2  
QKK  S    O2   DOUB  N  N   3  
QKK  S    N4   SING  N  N   4  
QKK  S    C5   SING  N  N   5  
QKK  F1   C7   SING  N  N   6  
QKK  C6   C7   DOUB  Y  N   7  
QKK  C6   C5   SING  Y  N   8  
QKK  N    C    SING  N  N   9  
QKK  C    N1   SING  N  N  10  
QKK  N4   C8   SING  N  N  11  
QKK  O3   C11  DOUB  N  N  12  
QKK  C7   C2   SING  Y  N  13  
QKK  C5   C4   DOUB  Y  N  14  
QKK  N1   N2   SING  N  N  15  
QKK  C11  O4   SING  N  N  16  
QKK  C11  C9   SING  N  N  17  
QKK  C8   C9   DOUB  Y  N  18  
QKK  C8   S1   SING  Y  N  19  
QKK  N2   C1   SING  N  N  20  
QKK  C4   C3   SING  Y  N  21  
QKK  C2   C3   DOUB  Y  N  22  
QKK  C2   N3   SING  N  N  23  
QKK  C9   N5   SING  Y  N  24  
QKK  S1   C10  SING  Y  N  25  
QKK  C1   N3   SING  N  N  26  
QKK  C1   O    DOUB  N  N  27  
QKK  C3   F    SING  N  N  28  
QKK  N5   C10  DOUB  Y  N  29  
QKK  N    H1   SING  N  N  30  
QKK  N    H2   SING  N  N  31  
QKK  O4   H3   SING  N  N  32  
QKK  C10  H4   SING  N  N  33  
QKK  N4   H5   SING  N  N  34  
QKK  C4   H6   SING  N  N  35  
QKK  C6   H7   SING  N  N  36  
QKK  N3   H8   SING  N  N  37  
QKK  N6   H9   SING  N  N  38  
QKK  N2   H10  SING  N  N  39  
QKK  N1   H11  SING  N  N  40  
#   #
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
QKK  InChI             InChI                 1.03   "InChI=1S/C12H11F2N7O5S2/c13-5-1-4(2-6(14)7(5)18-12(24)20-19-11(15)16)28(25,26)21-9-8(10(22)23)17-3-27-9/h1-3,21H,(H,22,23)(H4,15,16,19)(H2,18,20,24)"  
QKK  InChIKey          InChI                 1.03   MDBJDQPFGYPCRJ-UHFFFAOYSA-N  
QKK  SMILES_CANONICAL  CACTVS                3.385  "NC(=N)NNC(=O)Nc1c(F)cc(cc1F)[S](=O)(=O)Nc2scnc2C(O)=O"  
QKK  SMILES            CACTVS                3.385  "NC(=N)NNC(=O)Nc1c(F)cc(cc1F)[S](=O)(=O)Nc2scnc2C(O)=O"  
QKK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "[H]/N=C(\N)/NNC(=O)Nc1c(cc(cc1F)S(=O)(=O)Nc2c(ncs2)C(=O)O)F"  
QKK  SMILES            "OpenEye OEToolkits"  2.0.7  "c1c(cc(c(c1F)NC(=O)NNC(=N)N)F)S(=O)(=O)Nc2c(ncs2)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          QKK
_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       "5-[[4-(carbamimidamidocarbamoylamino)-3,5-bis(fluoranyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QKK  "Create component"  2020-06-22  PDBE  
QKK  "Initial release"   2020-09-02  RCSB  
##
