Chemical Components in the PDB

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2N6 : Summary

Code

2N6

One-letter code

X

Molecule name

4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
OpenEye OEToolkits 1.7.6 4-(2,4-dimethylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Formula

C16 H14 N4 S

Formal charge

0

Molecular weight

294.374 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc2c1c(nc(nc1nc2)SC)c3ccc(cc3C)C
SMILES CACTVS 3.370 CSc1nc2[nH]cc(C#N)c2c(n1)c3ccc(C)cc3C
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(c(c1)C)c2c3c(c[nH]c3nc(n2)SC)C#N
Canonical SMILES CACTVS 3.370 CSc1nc2[nH]cc(C#N)c2c(n1)c3ccc(C)cc3C
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(c(c1)C)c2c3c(c[nH]c3nc(n2)SC)C#N

IUPAC InChI

InChI=1S/C16H14N4S/c1-9-4-5-12(10(2)6-9)14-13-11(7-17)8-18-15(13)20-16(19-14)21-3/h4-6,8H,1-3H3,(H,18,19,20)

IUPAC InChI key

LXUVFEGNZXPXCA-UHFFFAOYSA-N
2N6

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-06

Last modified at

2012-10-19

Status

Released

Obsoleted

Not Assigned