Chemical Components in the PDB

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CK3 : Summary

Code

CK3

One-letter code

X

Molecule name

N-[4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-YL]-N'-HYDROXYIMIDOFORMAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N'-hydroxyimidoformamide
OpenEye OEToolkits 1.5.0 N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N'-hydroxy-methanimidamide

Formula

C10 H11 N5 O S

Formal charge

0

Molecular weight

249.292 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c(c1sc(nc1C)C)ccnc2N/C=N\O
SMILES CACTVS 3.341 Cc1sc(c(C)n1)c2ccnc(NC=NO)n2
SMILES OpenEye OEToolkits 1.5.0 Cc1c(sc(n1)C)c2ccnc(n2)NC=NO
Canonical SMILES CACTVS 3.341 Cc1sc(c(C)n1)c2ccnc(N\C=N/O)n2
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(sc(n1)C)c2ccnc(n2)N\C=N/O

IUPAC InChI

InChI=1S/C10H11N5OS/c1-6-9(17-7(2)14-6)8-3-4-11-10(15-8)12-5-13-16/h3-5,16H,1-2H3,(H,11,12,13,15)

IUPAC InChI key

OVKZTPFHUYGZBI-UHFFFAOYSA-N
CK3

wwPDB Information

Atom count

28 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-07-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned