Chemical Components in the PDB

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KKD : Summary

Code

KKD

One-letter code

D

Molecule name

N-acetyl-L-aspartic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 N-acetyl-L-aspartic acid
OpenEye OEToolkits 2.0.6 (2~{S})-2-acetamidobutanedioic acid

Formula

C6 H9 N O5

Formal charge

0

Molecular weight

175.139 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C(C)=O)C(C(=O)O)CC(=O)O
SMILES CACTVS 3.385 CC(=O)N[CH](CC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(=O)NC(CC(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 CC(=O)N[C@@H](CC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)N[C@@H](CC(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1

IUPAC InChI key

OTCCIMWXFLJLIA-BYPYZUCNSA-N
KKD

wwPDB Information

Atom count

21 (12 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

ASP

Defined at

2018-12-19

Last modified at

2020-01-24

Status

Released

Obsoleted

Not Assigned