Chemical Components in the PDB

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28J : Summary

Code

28J

One-letter code

X

Molecule name

D-alloisoleucine

Systematic names

ProgramVersionName
ACDLabs 12.01 D-alloisoleucine
OpenEye OEToolkits 1.7.6 (2R,3S)-2-azanyl-3-methyl-pentanoic acid

Formula

C6 H13 N O2

Formal charge

0

Molecular weight

131.173 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)C(C)CC
SMILES CACTVS 3.385 CC[CH](C)[CH](N)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CCC(C)C(C(=O)O)N
Canonical SMILES CACTVS 3.385 CC[C@H](C)[C@@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 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-CRCLSJGQSA-N
28J

wwPDB Information

Atom count

22 (9 without Hydrogen)

Polymer type

Amino Acid

Type description

D-PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-10

Last modified at

2014-05-16

Status

Released

Obsoleted

Not Assigned