Chemical Components in the PDB

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I2M : Summary

Code

I2M

One-letter code

I

Molecule name

3-methyl-L-alloisoleucine

Synonyms

beta-methylisoleucine

Systematic names

ProgramVersionName
ACDLabs 10.04 3-methyl-L-alloisoleucine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3,3-dimethyl-pentanoic acid

Formula

C7 H15 N O2

Formal charge

0

Molecular weight

145.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)C(C)(CC)C
SMILES CACTVS 3.341 CCC(C)(C)[CH](N)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCC(C)(C)C(C(=O)O)N
Canonical SMILES CACTVS 3.341 CCC(C)(C)[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCC(C)(C)[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C7H15NO2/c1-4-7(2,3)5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-/m1/s1

IUPAC InChI key

AQIFZAKDNFZWND-RXMQYKEDSA-N
I2M

wwPDB Information

Atom count

25 (10 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

ILE

Defined at

2008-06-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned