Chemical Components in the PDB

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BRB : Summary

Code

BRB

One-letter code

X

Molecule name

PARA-BROMOBENZYL ALCOHOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (4-bromophenyl)methanol
OpenEye OEToolkits 1.5.0 (4-bromophenyl)methanol

Formula

C7 H7 Br O

Formal charge

0

Molecular weight

187.034 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc1ccc(cc1)CO
SMILES CACTVS 3.341 OCc1ccc(Br)cc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CO)Br
Canonical SMILES CACTVS 3.341 OCc1ccc(Br)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CO)Br

IUPAC InChI

InChI=1S/C7H7BrO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2

IUPAC InChI key

VEDDBHYQWFOITD-UHFFFAOYSA-N
BRB

wwPDB Information

Atom count

16 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned