Chemical Components in the PDB

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0AK : Summary

Code

0AK

One-letter code

D

Molecule name

(2S)-2-amino-4-(2-chloroethoxy)-4-oxobutanoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-amino-4-(2-chloroethoxy)-4-oxobutanoic acid (non-preferred name)
OpenEye OEToolkits 1.5.0 (2S)-2-amino-4-(2-chloroethoxy)-4-oxo-butanoic acid

Formula

C6 H10 Cl N O4

Formal charge

0

Molecular weight

195.601 Da

SMILES

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

IUPAC InChI

InChI=1S/C6H10ClNO4/c7-1-2-12-5(9)3-4(8)6(10)11/h4H,1-3,8H2,(H,10,11)/t4-/m0/s1

IUPAC InChI key

TZDZYSQZECUBEP-BYPYZUCNSA-N
0AK

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

ASP

Defined at

2007-11-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned