Chemical Components in the PDB

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KRP : Summary

Code

KRP

One-letter code

X

Molecule name

3-methyl-5-{[5-(1-methylethyl)-2,6-dioxo-3-propyl-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}benzonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 3-(2,6-dioxo-5-propan-2-yl-3-propyl-pyrimidin-4-yl)carbonyl-5-methyl-benzenecarbonitrile

Formula

C19 H21 N3 O3

Formal charge

0

Molecular weight

339.388 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 CCCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C)cc(c2)C#N)C(C)C
SMILES OpenEye OEToolkits 1.7.0 CCCN1C(=C(C(=O)NC1=O)C(C)C)C(=O)c2cc(cc(c2)C#N)C
Canonical SMILES CACTVS 3.352 CCCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C)cc(c2)C#N)C(C)C
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCN1C(=C(C(=O)NC1=O)C(C)C)C(=O)c2cc(cc(c2)C#N)C

IUPAC InChI

InChI=1S/C19H21N3O3/c1-5-6-22-16(15(11(2)3)18(24)21-19(22)25)17(23)14-8-12(4)7-13(9-14)10-20/h7-9,11H,5-6H2,1-4H3,(H,21,24,25)

IUPAC InChI key

ZXONPSZUOLSXSE-UHFFFAOYSA-N
KRP

wwPDB Information

Atom count

46 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-01-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned