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



BBF : Atoms of Molecule

Total Number of Atoms: 12
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 F6 F F6 N N N 0 0.519 -2.369 0.004
2 C6 C C6 N Y N 0 -0.156 -1.199 0.004
3 C1 C C1 N Y N 0 0.536 0.0 0.002
4 BR1 BR BR1 N N N 0 2.427 0.0 -0.001
5 F4 F F4 N N N 0 -3.586 0.0 -0.003
6 C5 C C5 N Y N 0 -1.542 -1.2 0.0
7 F5 F F5 N N N 0 -2.217 -2.37 -0.003
8 C4 C C4 N Y N 0 -2.235 0.0 0.0
9 C3 C C3 N Y N 0 -1.542 1.2 0.003
10 F3 F F3 N N N 0 -2.217 2.37 0.003
11 C2 C C2 N Y N 0 -0.156 1.199 0.001
12 F2 F F2 N N N 0 0.519 2.369 -0.002



BBF : Chemical Bonds

Total Number of Bonds: 12
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F6 C6 F C sing 1.35 N N
2 C6 C1 C C doub 1.38 N Y
3 C6 C5 C C sing 1.39 N Y
4 C1 BR1 C BR sing 1.89 N N
5 C1 C2 C C sing 1.38 N Y
6 C5 F5 C F sing 1.35 N N
7 C5 C4 C C doub 1.39 N Y
8 C4 F4 C F sing 1.35 N N
9 C4 C3 C C sing 1.39 N Y
10 C3 F3 C F sing 1.35 N N
11 C3 C2 C C doub 1.39 N Y
12 C2 F2 C F sing 1.35 N N



BBF : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
BBF 3dn2 Open in New Window Bound ligand 1 1