Chemical Components in the PDB

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OXX : Summary

Code

OXX

One-letter code

D

Molecule name

OXALYL-ASPARTYL ANHYDRIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 {[(3S)-3-amino-3-carboxypropanoyl]oxy}(oxo)acetate (non-preferred name)
OpenEye OEToolkits 1.5.0 2-[(3S)-3-amino-4-hydroxy-4-oxo-butanoyl]oxy-2-oxo-ethanoate

Formula

C6 H6 N O7

Formal charge

-1

Molecular weight

204.114 Da

SMILES

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

IUPAC InChI

InChI=1S/C6H7NO7/c7-2(4(9)10)1-3(8)14-6(13)5(11)12/h2H,1,7H2,(H,9,10)(H,11,12)/p-1/t2-/m0/s1

IUPAC InChI key

KIMLIGRTULKOOV-REOHCLBHSA-M
OXX

wwPDB Information

Atom count

20 (14 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

ASP

Defined at

2004-05-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned