Chemical Components in the PDB

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2BR : Summary

Code

2BR

One-letter code

X

Molecule name

2-BROMOPHENOL

Synonyms

BROMOPHENOL

Systematic names

ProgramVersionName
ACDLabs 10.04 2-bromophenol
OpenEye OEToolkits 1.5.0 2-bromophenol

Formula

C6 H5 Br O

Formal charge

0

Molecular weight

173.007 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc1ccccc1O
SMILES CACTVS 3.341 Oc1ccccc1Br
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)O)Br
Canonical SMILES CACTVS 3.341 Oc1ccccc1Br
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)O)Br

IUPAC InChI

InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H

IUPAC InChI key

VADKRMSMGWJZCF-UHFFFAOYSA-N
2BR

wwPDB Information

Atom count

13 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-08-03

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned