Chemical Components in the PDB

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PME : Summary

Code

PME

One-letter code

X

Molecule name

N-L-ALPHA-ASPARTYL L-PHENYLALANINE 1-METHYL ESTER

Synonyms

ASPARTAME

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl L-alpha-aspartyl-L-phenylalaninate
OpenEye OEToolkits 1.5.0 (3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenyl-propan-2-yl]amino]-4-oxo-butanoic acid

Formula

C14 H18 N2 O5

Formal charge

0

Molecular weight

294.303 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CC(N)C(=O)NC(C(=O)OC)Cc1ccccc1
SMILES CACTVS 3.341 COC(=O)[CH](Cc1ccccc1)NC(=O)[CH](N)CC(O)=O
SMILES OpenEye OEToolkits 1.5.0 COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)N
Canonical SMILES CACTVS 3.341 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N

IUPAC InChI

InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1

IUPAC InChI key

IAOZJIPTCAWIRG-QWRGUYRKSA-N
PME

wwPDB Information

Atom count

39 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned