Chemical Components in the PDB

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DFB : Summary

Code

DFB

One-letter code

X

Molecule name

2,3-DIFLUOROBENZYL ALCOHOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (2,3-difluorophenyl)methanol
OpenEye OEToolkits 1.5.0 (2,3-difluorophenyl)methanol

Formula

C7 H6 F2 O

Formal charge

0

Molecular weight

144.119 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1c(cccc1F)CO
SMILES CACTVS 3.341 OCc1cccc(F)c1F
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)F)F)CO
Canonical SMILES CACTVS 3.341 OCc1cccc(F)c1F
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)F)F)CO

IUPAC InChI

InChI=1S/C7H6F2O/c8-6-3-1-2-5(4-10)7(6)9/h1-3,10H,4H2

IUPAC InChI key

JSFGDUIJQWWBGY-UHFFFAOYSA-N
DFB

wwPDB Information

Atom count

16 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-08-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned