Chemical Components in the PDB

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3EG : Summary

Code

3EG

One-letter code

X

Molecule name

(2S)-2-amino-4,4,4-trifluorobutanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-amino-4,4,4-trifluorobutanoic acid
OpenEye OEToolkits 1.7.2 (2S)-2-azanyl-4,4,4-tris(fluoranyl)butanoic acid

Formula

C4 H6 F3 N O2

Formal charge

0

Molecular weight

157.091 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)CC(N)C(=O)O
SMILES CACTVS 3.370 N[CH](CC(F)(F)F)C(O)=O
SMILES OpenEye OEToolkits 1.7.2 C(C(C(=O)O)N)C(F)(F)F
Canonical SMILES CACTVS 3.370 N[C@@H](CC(F)(F)F)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 C([C@@H](C(=O)O)N)C(F)(F)F

IUPAC InChI

InChI=1S/C4H6F3NO2/c5-4(6,7)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)/t2-/m0/s1

IUPAC InChI key

AQPCXCOPDSEKQT-REOHCLBHSA-N
3EG

wwPDB Information

Atom count

16 (10 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2011-10-13

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned