Chemical Components in the PDB

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ILE : Summary

Code

ILE

One-letter code

I

Molecule name

ISOLEUCINE

Systematic names

ProgramVersionName
ACDLabs 10.04 L-isoleucine
OpenEye OEToolkits 1.5.0 (2S,3S)-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-/m0/s1

IUPAC InChI key

AGPKZVBTJJNPAG-WHFBIAKZSA-N
ILE

wwPDB Information

Atom count

22 (9 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned