data_KVK
#

_chem_comp.id                                   KVK
_chem_comp.name                                 "6-[4-[[3-oxidanyl-1,1-bis(oxidanylidene)-5-phenyl-2-propan-2-yl-3~{H}-1,2-thiazol-4-yl]amino]butyl]pyridine-2-sulfonamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H28 N4 O5 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-29
_chem_comp.pdbx_modified_date                   2019-11-22
_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                       480.601
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KVK
_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       6S4U
_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
KVK  C1   C1   C  0  1  N  N  N  -74.379  49.534  -20.941  -2.801   0.234   0.567  C1   KVK   1  
KVK  C2   C2   C  0  1  N  N  N  -73.409  48.582  -21.131  -3.574  -0.685  -0.013  C2   KVK   2  
KVK  C7   C3   C  0  1  N  N  N  -71.915  51.633  -18.864  -5.142   3.029  -0.795  C7   KVK   3  
KVK  C8   C4   C  0  1  N  N  N  -71.856  53.012  -19.524  -5.579   3.770   0.469  C8   KVK   4  
KVK  C9   C5   C  0  1  N  N  N  -72.450  51.697  -17.433  -4.196   3.916  -1.607  C9   KVK   5  
KVK  C12  C6   C  0  1  Y  N  N  -73.348  47.316  -21.881  -3.390  -2.148   0.006  C12  KVK   6  
KVK  C13  C7   C  0  1  Y  N  N  -73.146  46.104  -21.193  -4.470  -2.988   0.286  C13  KVK   7  
KVK  C14  C8   C  0  1  Y  N  N  -73.045  44.910  -21.897  -4.290  -4.356   0.303  C14  KVK   8  
KVK  C15  C9   C  0  1  Y  N  N  -73.102  44.920  -23.287  -3.043  -4.896   0.043  C15  KVK   9  
KVK  C16  C10  C  0  1  Y  N  N  -73.259  46.118  -23.980  -1.968  -4.070  -0.235  C16  KVK  10  
KVK  N18  N1   N  0  1  N  N  N  -75.685  49.582  -21.464  -1.674  -0.104   1.294  N18  KVK  11  
KVK  C19  C11  C  0  1  N  N  N  -76.379  48.581  -22.270  -0.355   0.363   0.860  C19  KVK  12  
KVK  C20  C12  C  0  1  N  N  N  -76.947  47.552  -21.309   0.725  -0.273   1.737  C20  KVK  13  
KVK  C21  C13  C  0  1  N  N  N  -77.225  46.254  -22.050   2.103   0.215   1.284  C21  KVK  14  
KVK  C22  C14  C  0  1  N  N  N  -78.615  45.787  -21.623   3.183  -0.421   2.160  C22  KVK  15  
KVK  C24  C15  C  0  1  Y  N  N  -77.837  43.398  -22.000   5.389   0.652   2.629  C24  KVK  16  
KVK  C27  C16  C  0  1  Y  N  N  -80.453  42.704  -22.386   6.080   0.316   0.020  C27  KVK  17  
KVK  S3   S1   S  0  1  N  N  N  -72.049  49.225  -20.193  -4.872   0.223  -0.814  S3   KVK  18  
KVK  N4   N2   N  0  1  N  N  N  -72.675  50.667  -19.667  -4.451   1.792  -0.422  N4   KVK  19  
KVK  C5   C17  C  0  1  N  N  S  -73.951  50.666  -20.131  -3.228   1.649   0.375  C5   KVK  20  
KVK  O6   O1   O  0  1  N  N  N  -74.722  51.595  -19.944  -3.458   2.235   1.658  O6   KVK  21  
KVK  O10  O2   O  0  1  N  N  N  -71.902  48.402  -19.049  -4.692   0.073  -2.215  O10  KVK  22  
KVK  O11  O3   O  0  1  N  N  N  -71.000  49.541  -21.096  -6.082  -0.074  -0.130  O11  KVK  23  
KVK  C17  C18  C  0  1  Y  N  N  -73.353  47.317  -23.289  -2.135  -2.701  -0.261  C17  KVK  24  
KVK  C23  C19  C  0  1  Y  N  N  -78.871  44.335  -21.938   4.540   0.060   1.714  C23  KVK  25  
KVK  C25  C20  C  0  1  Y  N  N  -78.140  42.068  -22.287   6.635   1.092   2.208  C25  KVK  26  
KVK  C26  C21  C  0  1  Y  N  N  -79.476  41.713  -22.477   6.982   0.918   0.877  C26  KVK  27  
KVK  N28  N3   N  0  1  Y  N  N  -80.132  43.964  -22.122   4.903  -0.090   0.455  N28  KVK  28  
KVK  S29  S2   S  0  1  N  N  N  -82.150  42.305  -22.611   6.507   0.089  -1.674  S29  KVK  29  
KVK  N30  N4   N  0  1  N  N  N  -82.980  43.308  -21.587   7.243  -1.389  -1.801  N30  KVK  30  
KVK  O31  O4   O  0  1  N  N  N  -82.482  42.710  -23.934   5.282  -0.010  -2.387  O31  KVK  31  
KVK  O32  O5   O  0  1  N  N  N  -82.333  40.974  -22.137   7.503   1.059  -1.970  O32  KVK  32  
KVK  H1   H1   H  0  1  N  N  N  -70.880  51.267  -18.800  -6.019   2.788  -1.397  H1   KVK  33  
KVK  H2   H2   H  0  1  N  N  N  -71.466  52.913  -20.548  -6.093   4.691   0.191  H2   KVK  34  
KVK  H3   H3   H  0  1  N  N  N  -72.866  53.446  -19.557  -6.253   3.138   1.047  H3   KVK  35  
KVK  H4   H4   H  0  1  N  N  N  -71.193  53.669  -18.942  -4.702   4.011   1.070  H4   KVK  36  
KVK  H5   H5   H  0  1  N  N  N  -72.473  50.684  -17.004  -3.319   4.157  -1.006  H5   KVK  37  
KVK  H6   H6   H  0  1  N  N  N  -71.795  52.338  -16.825  -3.885   3.388  -2.508  H6   KVK  38  
KVK  H7   H7   H  0  1  N  N  N  -73.467  52.115  -17.440  -4.710   4.837  -1.884  H7   KVK  39  
KVK  H8   H8   H  0  1  N  N  N  -73.069  46.102  -20.116  -5.444  -2.568   0.489  H8   KVK  40  
KVK  H9   H9   H  0  1  N  N  N  -72.923  43.977  -21.367  -5.125  -5.006   0.519  H9   KVK  41  
KVK  H10  H10  H  0  1  N  N  N  -73.024  43.991  -23.833  -2.908  -5.967   0.057  H10  KVK  42  
KVK  H11  H11  H  0  1  N  N  N  -73.308  46.113  -25.059  -0.998  -4.498  -0.436  H11  KVK  43  
KVK  H12  H12  H  0  1  N  N  N  -76.271  49.710  -20.664  -1.757  -0.651   2.091  H12  KVK  44  
KVK  H13  H13  H  0  1  N  N  N  -77.192  49.053  -22.841  -0.193   0.080  -0.180  H13  KVK  45  
KVK  H14  H14  H  0  1  N  N  N  -75.674  48.100  -22.964  -0.306   1.448   0.953  H14  KVK  46  
KVK  H15  H15  H  0  1  N  N  N  -76.221  47.365  -20.504   0.563   0.010   2.776  H15  KVK  47  
KVK  H16  H16  H  0  1  N  N  N  -77.884  47.934  -20.877   0.676  -1.358   1.643  H16  KVK  48  
KVK  H17  H17  H  0  1  N  N  N  -77.201  46.426  -23.136   2.265  -0.068   0.244  H17  KVK  49  
KVK  H18  H18  H  0  1  N  N  N  -76.473  45.497  -21.782   2.152   1.300   1.377  H18  KVK  50  
KVK  H19  H19  H  0  1  N  N  N  -78.716  45.933  -20.537   3.021  -0.138   3.200  H19  KVK  51  
KVK  H20  H20  H  0  1  N  N  N  -79.366  46.397  -22.146   3.134  -1.506   2.067  H20  KVK  52  
KVK  H21  H21  H  0  1  N  N  N  -76.815  43.700  -21.828   5.084   0.775   3.658  H21  KVK  53  
KVK  H22  H22  H  0  1  N  N  N  -74.302  52.252  -19.401  -2.676   2.259   2.225  H22  KVK  54  
KVK  H25  H25  H  0  1  N  N  N  -73.430  48.249  -23.830  -1.296  -2.057  -0.482  H25  KVK  55  
KVK  H26  H26  H  0  1  N  N  N  -77.357  41.328  -22.361   7.320   1.559   2.901  H26  KVK  56  
KVK  H27  H27  H  0  1  N  N  N  -79.748  40.690  -22.691   7.944   1.248   0.515  H27  KVK  57  
KVK  H28  H28  H  0  1  N  N  N  -83.961  43.130  -21.667   7.360  -1.941  -1.012  H28  KVK  58  
KVK  H29  H29  H  0  1  N  N  N  -82.687  43.140  -20.646   7.556  -1.703  -2.664  H29  KVK  59  
KVK  H30  H30  H  0  1  N  N  N  -74.302  50.165  -19.217  -2.420   2.194  -0.113  H30  KVK  60  
#   #
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
KVK  C1   C2   DOUB  N  N   1  
KVK  C1   N18  SING  N  N   2  
KVK  C1   C5   SING  N  N   3  
KVK  C2   C12  SING  N  N   4  
KVK  C2   S3   SING  N  N   5  
KVK  C7   C8   SING  N  N   6  
KVK  C7   C9   SING  N  N   7  
KVK  C7   N4   SING  N  N   8  
KVK  C12  C13  DOUB  Y  N   9  
KVK  C12  C17  SING  Y  N  10  
KVK  C13  C14  SING  Y  N  11  
KVK  C14  C15  DOUB  Y  N  12  
KVK  C15  C16  SING  Y  N  13  
KVK  C16  C17  DOUB  Y  N  14  
KVK  N18  C19  SING  N  N  15  
KVK  C19  C20  SING  N  N  16  
KVK  C20  C21  SING  N  N  17  
KVK  C21  C22  SING  N  N  18  
KVK  C22  C23  SING  N  N  19  
KVK  C24  C23  DOUB  Y  N  20  
KVK  C24  C25  SING  Y  N  21  
KVK  C27  C26  SING  Y  N  22  
KVK  C27  N28  DOUB  Y  N  23  
KVK  C27  S29  SING  N  N  24  
KVK  S3   N4   SING  N  N  25  
KVK  S3   O10  DOUB  N  N  26  
KVK  S3   O11  DOUB  N  N  27  
KVK  N4   C5   SING  N  N  28  
KVK  C5   O6   SING  N  N  29  
KVK  C23  N28  SING  Y  N  30  
KVK  C25  C26  DOUB  Y  N  31  
KVK  S29  N30  SING  N  N  32  
KVK  S29  O31  DOUB  N  N  33  
KVK  S29  O32  DOUB  N  N  34  
KVK  C7   H1   SING  N  N  35  
KVK  C8   H2   SING  N  N  36  
KVK  C8   H3   SING  N  N  37  
KVK  C8   H4   SING  N  N  38  
KVK  C9   H5   SING  N  N  39  
KVK  C9   H6   SING  N  N  40  
KVK  C9   H7   SING  N  N  41  
KVK  C13  H8   SING  N  N  42  
KVK  C14  H9   SING  N  N  43  
KVK  C15  H10  SING  N  N  44  
KVK  C16  H11  SING  N  N  45  
KVK  N18  H12  SING  N  N  46  
KVK  C19  H13  SING  N  N  47  
KVK  C19  H14  SING  N  N  48  
KVK  C20  H15  SING  N  N  49  
KVK  C20  H16  SING  N  N  50  
KVK  C21  H17  SING  N  N  51  
KVK  C21  H18  SING  N  N  52  
KVK  C22  H19  SING  N  N  53  
KVK  C22  H20  SING  N  N  54  
KVK  C24  H21  SING  N  N  55  
KVK  O6   H22  SING  N  N  56  
KVK  C17  H25  SING  N  N  57  
KVK  C25  H26  SING  N  N  58  
KVK  C26  H27  SING  N  N  59  
KVK  N30  H28  SING  N  N  60  
KVK  N30  H29  SING  N  N  61  
KVK  C5   H30  SING  N  N  62  
#   #
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
KVK  InChI             InChI                 1.03   "InChI=1S/C21H28N4O5S2/c1-15(2)25-21(26)19(20(32(25,29)30)16-9-4-3-5-10-16)23-14-7-6-11-17-12-8-13-18(24-17)31(22,27)28/h3-5,8-10,12-13,15,21,23,26H,6-7,11,14H2,1-2H3,(H2,22,27,28)/t21-/m0/s1"  
KVK  InChIKey          InChI                 1.03   VNMXCAMPCSTLPS-NRFANRHFSA-N  
KVK  SMILES_CANONICAL  CACTVS                3.385  "CC(C)N1[C@@H](O)C(=C(c2ccccc2)[S]1(=O)=O)NCCCCc3cccc(n3)[S](N)(=O)=O"  
KVK  SMILES            CACTVS                3.385  "CC(C)N1[CH](O)C(=C(c2ccccc2)[S]1(=O)=O)NCCCCc3cccc(n3)[S](N)(=O)=O"  
KVK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)N1C(C(=C(S1(=O)=O)c2ccccc2)NCCCCc3cccc(n3)S(=O)(=O)N)O"  
KVK  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)N1C(C(=C(S1(=O)=O)c2ccccc2)NCCCCc3cccc(n3)S(=O)(=O)N)O"  
#
_pdbx_chem_comp_identifier.comp_id          KVK
_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       "6-[4-[[3-oxidanyl-1,1-bis(oxidanylidene)-5-phenyl-2-propan-2-yl-3~{H}-1,2-thiazol-4-yl]amino]butyl]pyridine-2-sulfonamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
KVK  "Create component"  2019-06-29  EBI   
KVK  "Initial release"   2019-11-27  RCSB  
##
