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JIR : Summary

Code

JIR

One-letter code

X

Molecule name

3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzenecarbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzenecarbonitrile

Formula

C14 H11 Cl N6

Formal charge

0

Molecular weight

298.73 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNc1nc(Cl)nc2n(Cc3cccc(c3)C#N)cnc12
SMILES OpenEye OEToolkits 2.0.7 CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)C#N
Canonical SMILES CACTVS 3.385 CNc1nc(Cl)nc2n(Cc3cccc(c3)C#N)cnc12
Canonical SMILES OpenEye OEToolkits 2.0.7 CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)C#N

IUPAC InChI

InChI=1S/C14H11ClN6/c1-17-12-11-13(20-14(15)19-12)21(8-18-11)7-10-4-2-3-9(5-10)6-16/h2-5,8H,7H2,1H3,(H,17,19,20)

IUPAC InChI key

UCROUMGLMCLSPK-UHFFFAOYSA-N
JIR

wwPDB Information

Atom count

32 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-07

Last modified at

2023-12-01

Status

Released

Obsoleted

Not Assigned