Chemical Components in the PDB

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VKG : Summary

Code

VKG

One-letter code

X

Molecule 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

Systematic names

ProgramVersionName
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
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

Formula

C25 H24 F I N6 O5 S

Formal charge

0

Molecular weight

666.463 Da

SMILES

TypeProgramVersionDescriptor
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
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
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
Canonical 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
Canonical 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

IUPAC InChI

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

IUPAC InChI key

DNNMBAWCLGMMRJ-UHFFFAOYSA-N
VKG

wwPDB Information

Atom count

63 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-21

Last modified at

2020-09-25

Status

Released

Obsoleted

Not Assigned