Chemical Components in the PDB

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BBF : Summary

Code

BBF

One-letter code

X

Molecule name

1-bromo-2,3,4,5,6-pentafluorobenzene

Systematic names

ProgramVersionName
ACDLabs 10.04 1-bromo-2,3,4,5,6-pentafluorobenzene
OpenEye OEToolkits 1.5.0 1-bromo-2,3,4,5,6-pentafluoro-benzene

Formula

C6 Br F5

Formal charge

0

Molecular weight

246.96 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1c(F)c(F)c(F)c(Br)c1F
SMILES CACTVS 3.341 Fc1c(F)c(F)c(Br)c(F)c1F
SMILES OpenEye OEToolkits 1.5.0 c1(c(c(c(c(c1F)F)Br)F)F)F
Canonical SMILES CACTVS 3.341 Fc1c(F)c(F)c(Br)c(F)c1F
Canonical SMILES OpenEye OEToolkits 1.5.0 c1(c(c(c(c(c1F)F)Br)F)F)F

IUPAC InChI

InChI=1S/C6BrF5/c7-1-2(8)4(10)6(12)5(11)3(1)9

IUPAC InChI key

XEKTVXADUPBFOA-UHFFFAOYSA-N
BBF

wwPDB Information

Atom count

12 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-07-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned