Chemical Components in the PDB

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BHL : Summary

Code

BHL

One-letter code

X

Molecule name

6-BROMOHEXAN-1-OL

Systematic names

ProgramVersionName
ACDLabs 10.04 6-bromohexan-1-ol
OpenEye OEToolkits 1.5.0 6-bromohexan-1-ol

Formula

C6 H13 Br O

Formal charge

0

Molecular weight

181.071 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 BrCCCCCCO
SMILES CACTVS 3.341 OCCCCCCBr
SMILES OpenEye OEToolkits 1.5.0 C(CCCBr)CCO
Canonical SMILES CACTVS 3.341 OCCCCCCBr
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CCCBr)CCO

IUPAC InChI

InChI=1S/C6H13BrO/c7-5-3-1-2-4-6-8/h8H,1-6H2

IUPAC InChI key

FCMCSZXRVWDVAW-UHFFFAOYSA-N
BHL

wwPDB Information

Atom count

21 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-11-01

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned