data_VKG
#

_chem_comp.id                                   VKG
_chem_comp.name                                 "N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl}phenyl)-N'-methylsulfuric diamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H24 F I N6 O5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-08-21
_chem_comp.pdbx_modified_date                   2020-09-25
_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                       666.463
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VKG
_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       7JV1
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
VKG  C01  C1   C  0  1  N  N  N  -20.641  48.024   6.212  -4.881   3.931   0.517  C01  VKG   1  
VKG  C07  C2   C  0  1  Y  N  N  -18.872  47.009   8.941  -5.278   0.316  -0.911  C07  VKG   2  
VKG  C08  C3   C  0  1  Y  N  N  -20.046  46.668   9.619  -6.227  -0.517  -0.331  C08  VKG   3  
VKG  C09  C4   C  0  1  Y  N  N  -20.340  45.335   9.901  -5.835  -1.695   0.275  C09  VKG   4  
VKG  C10  C5   C  0  1  Y  N  N  -19.445  44.347   9.490  -4.500  -2.049   0.306  C10  VKG   5  
VKG  C11  C6   C  0  1  Y  N  N  -18.267  44.680   8.804  -3.547  -1.220  -0.273  C11  VKG   6  
VKG  C13  C7   C  0  1  N  N  N  -17.783  43.034   7.300  -1.677  -2.325  -1.234  C13  VKG   7  
VKG  C16  C8   C  0  1  N  N  N  -17.450  41.355   5.569   0.088  -3.516  -2.389  C16  VKG   8  
VKG  C17  C9   C  0  1  N  N  N  -16.292  41.720   4.626  -0.511  -4.914  -2.556  C17  VKG   9  
VKG  C18  C10  C  0  1  N  N  N  -17.726  41.775   4.120   0.928  -4.752  -2.060  C18  VKG  10  
VKG  C19  C11  C  0  1  N  N  N  -16.132  41.412   7.624   0.474  -2.355  -0.290  C19  VKG  11  
VKG  C21  C12  C  0  1  N  N  N  -15.786  41.984   8.891  -0.029  -1.544   0.822  C21  VKG  12  
VKG  C22  C13  C  0  1  N  N  N  -14.734  41.366   9.654   0.788  -1.138   1.872  C22  VKG  13  
VKG  C24  C14  C  0  1  Y  N  N  -14.400  38.776   9.502   3.055  -0.707   1.225  C24  VKG  14  
VKG  C25  C15  C  0  1  Y  N  N  -14.238  38.377  10.829   2.645   0.373   0.456  C25  VKG  15  
VKG  C26  C16  C  0  1  Y  N  N  -14.553  37.091  11.236   3.582   1.150  -0.198  C26  VKG  16  
VKG  C27  C17  C  0  1  Y  N  N  -15.028  36.171  10.317   4.928   0.853  -0.088  C27  VKG  17  
VKG  C29  C18  C  0  1  Y  N  N  -15.193  36.544   8.984   5.342  -0.223   0.678  C29  VKG  18  
VKG  C30  C19  C  0  1  Y  N  N  -14.878  37.845   8.574   4.410  -1.004   1.335  C30  VKG  19  
VKG  C33  C20  C  0  1  N  N  N  -13.319  41.325  11.670   1.132   0.040   3.982  C33  VKG  20  
VKG  C34  C21  C  0  1  N  N  N  -15.024  42.987  11.338  -1.029  -0.019   2.882  C34  VKG  21  
VKG  C36  C22  C  0  1  N  N  N  -16.063  43.628  10.636  -1.890  -0.403   1.848  C36  VKG  22  
VKG  C37  C23  C  0  1  N  N  N  -16.644  44.857  11.370  -3.337   0.016   1.867  C37  VKG  23  
VKG  C38  C24  C  0  1  N  N  N  -16.476  43.097   9.326  -1.398  -1.167   0.811  C38  VKG  24  
VKG  C39  C25  C  0  1  Y  N  N  -17.964  46.022   8.517  -3.936  -0.037  -0.882  C39  VKG  25  
VKG  F31  F1   F  0  1  N  N  N  -15.049  38.192   7.263   4.814  -2.055   2.082  F31  VKG  26  
VKG  I28  I1   I  0  1  N  N  N  -15.484  34.225  10.992   6.343   2.034  -1.083  I28  VKG  27  
VKG  N02  N1   N  0  1  N  N  N  -21.137  48.730   7.400  -6.059   3.063   0.600  N02  VKG  28  
VKG  N06  N2   N  0  1  N  N  N  -18.641  48.434   8.683  -5.675   1.505  -1.529  N06  VKG  29  
VKG  N12  N3   N  0  1  N  N  N  -17.484  43.622   8.476  -2.193  -1.580  -0.241  N12  VKG  30  
VKG  N15  N4   N  0  1  N  N  N  -17.110  41.945   6.881  -0.390  -2.705  -1.267  N15  VKG  31  
VKG  N23  N5   N  0  1  N  N  N  -14.042  40.168   9.106   2.108  -1.493   1.893  N23  VKG  32  
VKG  N32  N6   N  0  1  N  N  N  -14.396  41.900  10.846   0.265  -0.384   2.880  N32  VKG  33  
VKG  O04  O1   O  0  1  N  N  N  -20.690  49.674   9.814  -7.849   1.670  -0.372  O04  VKG  34  
VKG  O05  O2   O  0  1  N  N  N  -19.654  50.798   8.144  -6.937   3.623  -1.638  O05  VKG  35  
VKG  O14  O3   O  0  1  N  N  N  -18.646  43.492   6.621  -2.409  -2.674  -2.140  O14  VKG  36  
VKG  O20  O4   O  0  1  N  N  N  -15.539  40.453   7.252   1.639  -2.705  -0.331  O20  VKG  37  
VKG  O35  O5   O  0  1  N  N  N  -14.691  43.421  12.399  -1.459   0.660   3.800  O35  VKG  38  
VKG  S03  S1   S  0  1  N  N  N  -20.035  49.436   8.522  -6.771   2.498  -0.785  S03  VKG  39  
VKG  H1   H1   H  0  1  N  N  N  -21.493  47.648   5.626  -4.556   4.200   1.522  H1   VKG  40  
VKG  H2   H2   H  0  1  N  N  N  -20.048  48.716   5.595  -4.077   3.404   0.003  H2   VKG  41  
VKG  H3   H3   H  0  1  N  N  N  -20.010  47.179   6.525  -5.135   4.835  -0.037  H3   VKG  42  
VKG  H4   H4   H  0  1  N  N  N  -20.731  47.444   9.927  -7.271  -0.243  -0.353  H4   VKG  43  
VKG  H5   H5   H  0  1  N  N  N  -21.245  45.072  10.428  -6.574  -2.340   0.726  H5   VKG  44  
VKG  H6   H6   H  0  1  N  N  N  -19.662  43.311   9.703  -4.197  -2.970   0.781  H6   VKG  45  
VKG  H7   H7   H  0  1  N  N  N  -17.521  40.260   5.652   0.338  -2.965  -3.296  H7   VKG  46  
VKG  H8   H8   H  0  1  N  N  N  -15.611  40.936   4.263  -1.261  -5.230  -1.831  H8   VKG  47  
VKG  H9   H9   H  0  1  N  N  N  -15.728  42.652   4.783  -0.655  -5.282  -3.572  H9   VKG  48  
VKG  H10  H10  H  0  1  N  N  N  -18.197  42.747   3.910   1.730  -5.014  -2.750  H10  VKG  49  
VKG  H11  H11  H  0  1  N  N  N  -18.080  41.031   3.391   1.125  -4.961  -1.008  H11  VKG  50  
VKG  H12  H12  H  0  1  N  N  N  -13.860  39.084  11.553   1.594   0.605   0.369  H12  VKG  51  
VKG  H13  H13  H  0  1  N  N  N  -14.428  36.806  12.270   3.262   1.990  -0.796  H13  VKG  52  
VKG  H14  H14  H  0  1  N  N  N  -15.565  35.828   8.266   6.394  -0.453   0.762  H14  VKG  53  
VKG  H15  H15  H  0  1  N  N  N  -13.211  41.911  12.594   1.516   1.040   3.779  H15  VKG  54  
VKG  H16  H16  H  0  1  N  N  N  -13.568  40.284  11.923   0.560   0.052   4.910  H16  VKG  55  
VKG  H17  H17  H  0  1  N  N  N  -12.374  41.350  11.107   1.965  -0.656   4.078  H17  VKG  56  
VKG  H18  H18  H  0  1  N  N  N  -16.122  44.993  12.328  -3.554   0.531   2.803  H18  VKG  57  
VKG  H19  H19  H  0  1  N  N  N  -16.508  45.754  10.748  -3.532   0.687   1.030  H19  VKG  58  
VKG  H20  H20  H  0  1  N  N  N  -17.717  44.699  11.556  -3.972  -0.865   1.782  H20  VKG  59  
VKG  H21  H21  H  0  1  N  N  N  -17.061  46.287   7.987  -3.197   0.608  -1.333  H21  VKG  60  
VKG  H22  H22  H  0  1  N  N  N  -21.723  49.470   7.070  -6.421   2.819   1.466  H22  VKG  61  
VKG  H23  H23  H  0  1  N  N  N  -18.118  48.506   7.834  -5.309   1.747  -2.394  H23  VKG  62  
VKG  H24  H24  H  0  1  N  N  N  -13.305  40.302   8.444   2.389  -2.289   2.372  H24  VKG  63  
#   #
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
VKG  C18  C17  SING  N  N   1  
VKG  C18  C16  SING  N  N   2  
VKG  C17  C16  SING  N  N   3  
VKG  C16  N15  SING  N  N   4  
VKG  C01  N02  SING  N  N   5  
VKG  O14  C13  DOUB  N  N   6  
VKG  N15  C13  SING  N  N   7  
VKG  N15  C19  SING  N  N   8  
VKG  O20  C19  DOUB  N  N   9  
VKG  F31  C30  SING  N  N  10  
VKG  C13  N12  SING  N  N  11  
VKG  N02  S03  SING  N  N  12  
VKG  C19  C21  SING  N  N  13  
VKG  O05  S03  DOUB  N  N  14  
VKG  N12  C11  SING  N  N  15  
VKG  N12  C38  SING  N  N  16  
VKG  C39  C11  DOUB  Y  N  17  
VKG  C39  C07  SING  Y  N  18  
VKG  S03  N06  SING  N  N  19  
VKG  S03  O04  DOUB  N  N  20  
VKG  C30  C29  DOUB  Y  N  21  
VKG  C30  C24  SING  Y  N  22  
VKG  N06  C07  SING  N  N  23  
VKG  C11  C10  SING  Y  N  24  
VKG  C21  C38  SING  N  N  25  
VKG  C21  C22  DOUB  N  N  26  
VKG  C07  C08  DOUB  Y  N  27  
VKG  C29  C27  SING  Y  N  28  
VKG  N23  C24  SING  N  N  29  
VKG  N23  C22  SING  N  N  30  
VKG  C38  C36  DOUB  N  N  31  
VKG  C10  C09  DOUB  Y  N  32  
VKG  C24  C25  DOUB  Y  N  33  
VKG  C08  C09  SING  Y  N  34  
VKG  C22  N32  SING  N  N  35  
VKG  C27  I28  SING  N  N  36  
VKG  C27  C26  DOUB  Y  N  37  
VKG  C36  C34  SING  N  N  38  
VKG  C36  C37  SING  N  N  39  
VKG  C25  C26  SING  Y  N  40  
VKG  N32  C34  SING  N  N  41  
VKG  N32  C33  SING  N  N  42  
VKG  C34  O35  DOUB  N  N  43  
VKG  C01  H1   SING  N  N  44  
VKG  C01  H2   SING  N  N  45  
VKG  C01  H3   SING  N  N  46  
VKG  C08  H4   SING  N  N  47  
VKG  C09  H5   SING  N  N  48  
VKG  C10  H6   SING  N  N  49  
VKG  C16  H7   SING  N  N  50  
VKG  C17  H8   SING  N  N  51  
VKG  C17  H9   SING  N  N  52  
VKG  C18  H10  SING  N  N  53  
VKG  C18  H11  SING  N  N  54  
VKG  C25  H12  SING  N  N  55  
VKG  C26  H13  SING  N  N  56  
VKG  C29  H14  SING  N  N  57  
VKG  C33  H15  SING  N  N  58  
VKG  C33  H16  SING  N  N  59  
VKG  C33  H17  SING  N  N  60  
VKG  C37  H18  SING  N  N  61  
VKG  C37  H19  SING  N  N  62  
VKG  C37  H20  SING  N  N  63  
VKG  C39  H21  SING  N  N  64  
VKG  N02  H22  SING  N  N  65  
VKG  N06  H23  SING  N  N  66  
VKG  N23  H24  SING  N  N  67  
#   #
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
VKG  SMILES            ACDLabs               12.01  "CNS(Nc1cccc(c1)N5C(N(C2CC2)C(C=3C5=C(C(=O)N(C=3Nc4ccc(I)cc4F)C)C)=O)=O)(=O)=O"  
VKG  InChI             InChI                 1.03   "InChI=1S/C25H24FIN6O5S/c1-13-21-20(22(31(3)23(13)34)29-19-10-7-14(27)11-18(19)26)24(35)33(16-8-9-16)25(36)32(21)17-6-4-5-15(12-17)30-39(37,38)28-2/h4-7,10-12,16,28-30H,8-9H2,1-3H3"  
VKG  InChIKey          InChI                 1.03   DNNMBAWCLGMMRJ-UHFFFAOYSA-N  
VKG  SMILES_CANONICAL  CACTVS                3.385  "CN[S](=O)(=O)Nc1cccc(c1)N2C(=O)N(C3CC3)C(=O)C4=C(Nc5ccc(I)cc5F)N(C)C(=O)C(=C24)C"  
VKG  SMILES            CACTVS                3.385  "CN[S](=O)(=O)Nc1cccc(c1)N2C(=O)N(C3CC3)C(=O)C4=C(Nc5ccc(I)cc5F)N(C)C(=O)C(=C24)C"  
VKG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC1=C2C(=C(N(C1=O)C)Nc3ccc(cc3F)I)C(=O)N(C(=O)N2c4cccc(c4)NS(=O)(=O)NC)C5CC5"  
VKG  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1=C2C(=C(N(C1=O)C)Nc3ccc(cc3F)I)C(=O)N(C(=O)N2c4cccc(c4)NS(=O)(=O)NC)C5CC5"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
VKG  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl}phenyl)-N'-methylsulfuric diamide"  
VKG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-cyclopropyl-5-[(2-fluoranyl-4-iodanyl-phenyl)amino]-6,8-dimethyl-1-[3-(methylsulfamoylamino)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
VKG  "Create component"  2020-08-21  RCSB  
VKG  "Initial release"   2020-09-30  RCSB  
##
