Chemical Components in the PDB

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MSL : Summary

Code

MSL

One-letter code

M

Molecule name

(2S)-2-AMINO-4-(METHYLSULFONIMIDOYL)BUTANOIC ACID

Synonyms

METHIONINE SULFOXIMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-amino-4-(S-methylsulfonimidoyl)butanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-amino-4-(methylsulfonimidoyl)butanoic acid

Formula

C5 H12 N2 O3 S

Formal charge

0

Molecular weight

180.225 Da

SMILES

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

IUPAC InChI

InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11-/m0/s1

IUPAC InChI key

SXTAYKAGBXMACB-AUIPBDMJSA-N
MSL

wwPDB Information

Atom count

23 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

MET

Defined at

2005-09-27

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned