Chemical Components in the PDB

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AE5 : Summary

Code

AE5

One-letter code

X

Molecule name

N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid
OpenEye OEToolkits 1.7.6 (2S)-2-[[(2S)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]amino]pentanedioic acid

Formula

C8 H14 N2 O6

Formal charge

0

Molecular weight

234.207 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)CNC(C(=O)O)CCC(=O)O
SMILES CACTVS 3.385 N[CH](CN[CH](CCC(O)=O)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C(CC(=O)O)C(C(=O)O)NCC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](CN[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C(CC(=O)O)[C@@H](C(=O)O)NC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C8H14N2O6/c9-4(7(13)14)3-10-5(8(15)16)1-2-6(11)12/h4-5,10H,1-3,9H2,(H,11,12)(H,13,14)(H,15,16)/t4-,5-/m0/s1

IUPAC InChI key

XYQHCOGLGSNTNV-WHFBIAKZSA-N
AE5

wwPDB Information

Atom count

30 (16 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-23

Last modified at

2014-07-03

Status

Released

Obsoleted

Not Assigned