Chemical Components in the PDB

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AEI : Summary

Code

AEI

One-letter code

D

Molecule name

THREONINE-ASPARTIC ESTER

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-amino-4-{[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy}-4-oxobutanoic acid (non-preferred name)
OpenEye OEToolkits 1.7.6 (2S)-2-azanyl-4-[(2R,3S)-3-azanyl-4-oxidanyl-4-oxidanylidene-butan-2-yl]oxy-4-oxidanylidene-butanoic acid

Formula

C8 H14 N2 O6

Formal charge

0

Molecular weight

234.207 Da

SMILES

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

IUPAC InChI

InChI=1S/C8H14N2O6/c1-3(6(10)8(14)15)16-5(11)2-4(9)7(12)13/h3-4,6H,2,9-10H2,1H3,(H,12,13)(H,14,15)/t3-,4+,6+/m1/s1

IUPAC InChI key

YWWVQWYBVSCACV-IWGUZYHVSA-N
AEI

wwPDB Information

Atom count

30 (16 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

THR

Defined at

1999-07-08

Last modified at

2022-12-31

Status

Released

Obsoleted

Not Assigned