Chemical Components in the PDB

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TFA : Summary

Code

TFA

One-letter code

X

Molecule name

trifluoroacetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 trifluoroacetic acid
OpenEye OEToolkits 1.7.0 2,2,2-trifluoroethanoic acid

Formula

C2 H F3 O2

Formal charge

0

Molecular weight

114.023 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)C(=O)O
SMILES CACTVS 3.370 OC(=O)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.0 C(=O)(C(F)(F)F)O
Canonical SMILES CACTVS 3.370 OC(=O)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.0 C(=O)(C(F)(F)F)O

IUPAC InChI

InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)

IUPAC InChI key

DTQVDTLACAAQTR-UHFFFAOYSA-N
TFA

wwPDB Information

Atom count

8 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned