Chemical Components in the PDB

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MD0 : Summary

Code

MD0

One-letter code

X

Molecule name

5-amino-D-isoleucine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-amino-D-isoleucine
OpenEye OEToolkits 1.7.2 (2R,3R)-2,5-bis(azanyl)-3-methyl-pentanoic acid

Formula

C6 H14 N2 O2

Formal charge

0

Molecular weight

146.188 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)C(CCN)C
SMILES CACTVS 3.370 C[CH](CCN)[CH](N)C(O)=O
SMILES OpenEye OEToolkits 1.7.2 CC(CCN)C(C(=O)O)N
Canonical SMILES CACTVS 3.370 C[C@H](CCN)[C@@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 C[C@H](CCN)[C@H](C(=O)O)N

IUPAC InChI

InChI=1S/C6H14N2O2/c1-4(2-3-7)5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m1/s1

IUPAC InChI key

HYUPFEBCCJWDJX-RFZPGFLSSA-N
MD0

wwPDB Information

Atom count

24 (10 without Hydrogen)

Polymer type

Amino Acid

Type description

D-peptide linking

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2011-09-06

Last modified at

2011-11-25

Status

Released

Obsoleted

Not Assigned