Chemical Components in the PDB

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KKT : Summary

Code

KKT

One-letter code

X

Molecule name

N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbutane-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbutane-1-sulfonamide
OpenEye OEToolkits 1.9.2 N-[6-azanyl-2,4-bis(oxidanylidene)-1-(phenylmethyl)pyrimidin-5-yl]-N-methyl-butane-1-sulfonamide

Formula

C16 H22 N4 O4 S

Formal charge

0

Molecular weight

366.435 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N(C1=C(N)N(C(=O)NC1=O)Cc2ccccc2)C)CCCC
SMILES CACTVS 3.385 CCCC[S](=O)(=O)N(C)C1=C(N)N(Cc2ccccc2)C(=O)NC1=O
SMILES OpenEye OEToolkits 1.9.2 CCCCS(=O)(=O)N(C)C1=C(N(C(=O)NC1=O)Cc2ccccc2)N
Canonical SMILES CACTVS 3.385 CCCC[S](=O)(=O)N(C)C1=C(N)N(Cc2ccccc2)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CCCCS(=O)(=O)N(C)C1=C(N(C(=O)NC1=O)Cc2ccccc2)N

IUPAC InChI

InChI=1S/C16H22N4O4S/c1-3-4-10-25(23,24)19(2)13-14(17)20(16(22)18-15(13)21)11-12-8-6-5-7-9-12/h5-9H,3-4,10-11,17H2,1-2H3,(H,18,21,22)

IUPAC InChI key

ILRSJTONHWLJFH-UHFFFAOYSA-N
KKT

wwPDB Information

Atom count

47 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-30

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned