Chemical Components in the PDB

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PFB : Summary

Code

PFB

One-letter code

X

Molecule name

2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (pentafluorophenyl)methanol
OpenEye OEToolkits 1.5.0 (2,3,4,5,6-pentafluorophenyl)methanol

Formula

C7 H3 F5 O

Formal charge

0

Molecular weight

198.09 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1c(c(F)c(F)c(F)c1F)CO
SMILES CACTVS 3.341 OCc1c(F)c(F)c(F)c(F)c1F
SMILES OpenEye OEToolkits 1.5.0 C(c1c(c(c(c(c1F)F)F)F)F)O
Canonical SMILES CACTVS 3.341 OCc1c(F)c(F)c(F)c(F)c1F
Canonical SMILES OpenEye OEToolkits 1.5.0 C(c1c(c(c(c(c1F)F)F)F)F)O

IUPAC InChI

InChI=1S/C7H3F5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2

IUPAC InChI key

PGJYYCIOYBZTPU-UHFFFAOYSA-N
PFB

wwPDB Information

Atom count

16 (13 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