Chemical Components in the PDB

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JN5 : Summary

Code

JN5

One-letter code

X

Molecule name

(2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile
OpenEye OEToolkits 1.5.0 2-(1,3-benzothiazol-2-yl)-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]ethanenitrile

Formula

C20 H16 N6 S

Formal charge

0

Molecular weight

372.446 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#CC(c1nc2ccccc2s1)c3nc(ncc3)NCCc4cccnc4
SMILES CACTVS 3.341 N#C[CH](c1sc2ccccc2n1)c3ccnc(NCCc4cccnc4)n3
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)nc(s2)C(C#N)c3ccnc(n3)NCCc4cccnc4
Canonical SMILES CACTVS 3.341 N#C[C@@H](c1sc2ccccc2n1)c3ccnc(NCCc4cccnc4)n3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)nc(s2)C(C#N)c3ccnc(n3)NCCc4cccnc4

IUPAC InChI

InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26)/t15-/m1/s1

IUPAC InChI key

RCYPVQCPYKNSTG-OAHLLOKOSA-N
JN5

wwPDB Information

Atom count

43 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-05-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned