Chemical Components in the PDB

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EI3 : Summary

Code

EI3

One-letter code

X

Molecule name

5-methyl-2-(5-methylpyridin-2-yl)pyridine

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 5-methyl-2-(5-methylpyridin-2-yl)pyridine

Formula

C12 H12 N2

Formal charge

0

Molecular weight

184.237 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc(nc1)c2ccc(C)cn2
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(nc1)c2ccc(cn2)C
Canonical SMILES CACTVS 3.385 Cc1ccc(nc1)c2ccc(C)cn2
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(nc1)c2ccc(cn2)C

IUPAC InChI

InChI=1S/C12H12N2/c1-9-3-5-11(13-7-9)12-6-4-10(2)8-14-12/h3-8H,1-2H3

IUPAC InChI key

PTRATZCAGVBFIQ-UHFFFAOYSA-N
EI3

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-25

Last modified at

2016-09-09

Status

Released

Obsoleted

Not Assigned