Chemical Components in the PDB

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MF3 : Summary

Code

MF3

One-letter code

X

Molecule name

2-AMINO-4-TRIFLUOROMETHYLSULFANYL-BUTYRIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 trifluoro-L-methionine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-4-(trifluoromethylsulfanyl)butanoic acid

Formula

C5 H8 F3 N O2 S

Formal charge

0

Molecular weight

203.183 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(F)SCCC(N)C(=O)O
SMILES CACTVS 3.341 N[CH](CCSC(F)(F)F)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(CSC(F)(F)F)C(C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](CCSC(F)(F)F)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CSC(F)(F)F)[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C5H8F3NO2S/c6-5(7,8)12-2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/t3-/m0/s1

IUPAC InChI key

YLJLTSVBCXYTQK-VKHMYHEASA-N
MF3

wwPDB Information

Atom count

20 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

UNK

Defined at

1999-07-27

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned