Chemical Components in the PDB

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IIL : Summary

Code

IIL

One-letter code

I

Molecule name

ISO-ISOLEUCINE

Synonyms

ALLO-ISOLEUCINE

Systematic names

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

Formula

C6 H13 N O2

Formal charge

0

Molecular weight

131.173 Da

SMILES

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

IUPAC InChI

InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1

IUPAC InChI key

AGPKZVBTJJNPAG-UHNVWZDZSA-N
IIL

wwPDB Information

Atom count

22 (9 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

ILE

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned