Chemical Components in the PDB

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TBP : Summary

Code

TBP

One-letter code

X

Molecule name

2,4,6-TRIBROMOPHENOL

Systematic names

ProgramVersionName
ACDLabs 10.04 2,4,6-tribromophenol
OpenEye OEToolkits 1.5.0 2,4,6-tribromophenol

Formula

C6 H3 Br3 O

Formal charge

0

Molecular weight

330.799 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc1cc(Br)cc(Br)c1O
SMILES CACTVS 3.341 Oc1c(Br)cc(Br)cc1Br
SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c(c1Br)O)Br)Br
Canonical SMILES CACTVS 3.341 Oc1c(Br)cc(Br)cc1Br
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c(c1Br)O)Br)Br

IUPAC InChI

InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

IUPAC InChI key

BSWWXRFVMJHFBN-UHFFFAOYSA-N
TBP

wwPDB Information

Atom count

13 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-07-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned