Chemical Components in the PDB

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FLA : Summary

Code

FLA

One-letter code

A

Molecule name

TRIFLUOROALANINE

Systematic names

ProgramVersionName
ACDLabs 10.04 3,3,3-trifluoro-D-alanine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3,3,3-trifluoro-propanoic acid

Formula

C3 H4 F3 N O2

Formal charge

0

Molecular weight

143.065 Da

SMILES

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

IUPAC InChI

InChI=1S/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)/t1-/m0/s1

IUPAC InChI key

HMJQKIDUCWWIBW-SFOWXEAESA-N
FLA

wwPDB Information

Atom count

13 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

ALA

Defined at

1999-07-19

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned