Chemical Components in the PDB

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2J5 : Summary

Code

2J5

One-letter code

X

Molecule name

2-{[(3-methylpyridin-2-yl)amino]methyl}phenol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[(3-methylpyridin-2-yl)amino]methyl}phenol
OpenEye OEToolkits 1.7.6 2-[[(3-methylpyridin-2-yl)amino]methyl]phenol

Formula

C13 H14 N2 O

Formal charge

0

Molecular weight

214.263 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1c(cccc1)CNc2ncccc2C
SMILES CACTVS 3.385 Cc1cccnc1NCc2ccccc2O
SMILES OpenEye OEToolkits 1.7.6 Cc1cccnc1NCc2ccccc2O
Canonical SMILES CACTVS 3.385 Cc1cccnc1NCc2ccccc2O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cccnc1NCc2ccccc2O

IUPAC InChI

InChI=1S/C13H14N2O/c1-10-5-4-8-14-13(10)15-9-11-6-2-3-7-12(11)16/h2-8,16H,9H2,1H3,(H,14,15)

IUPAC InChI key

OIQQRLRYXHZROE-UHFFFAOYSA-N
2J5

wwPDB Information

Atom count

30 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-25

Last modified at

2013-12-27

Status

Released

Obsoleted

Not Assigned