Chemical Components in the PDB

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MA : Summary

Code

MA

One-letter code

A

Molecule name

METHYL L-ALANINATE

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl L-alaninate
OpenEye OEToolkits 1.5.0 methyl (2S)-2-aminopropanoate

Formula

C4 H9 N O2

Formal charge

0

Molecular weight

103.12 Da

SMILES

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

IUPAC InChI

InChI=1S/C4H9NO2/c1-3(5)4(6)7-2/h3H,5H2,1-2H3/t3-/m0/s1

IUPAC InChI key

DWKPPFQULDPWHX-VKHMYHEASA-N

Is part of

HH0
MA

wwPDB Information

Atom count

16 (7 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE COOH CARBOXY TERMINUS

Type code

ATOMP

Is modified

Yes

Standard parent

ALA

Defined at

2008-07-10

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned