Chemical Components in the PDB

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SH6 : Summary

Code

SH6

One-letter code

X

Molecule name

8-bromooctanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 8-bromooctanoic acid
OpenEye OEToolkits 1.9.2 8-bromanyloctanoic acid

Formula

C8 H15 Br O2

Formal charge

0

Molecular weight

223.107 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCCCCCCBr
SMILES CACTVS 3.385 OC(=O)CCCCCCCBr
SMILES OpenEye OEToolkits 1.9.2 C(CCCC(=O)O)CCCBr
Canonical SMILES CACTVS 3.385 OC(=O)CCCCCCCBr
Canonical SMILES OpenEye OEToolkits 1.9.2 C(CCCC(=O)O)CCCBr

IUPAC InChI

InChI=1S/C8H15BrO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7H2,(H,10,11)

IUPAC InChI key

BKJFDZSBZWHRNH-UHFFFAOYSA-N
SH6

wwPDB Information

Atom count

26 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-02

Last modified at

2017-03-10

Status

Released

Obsoleted

Not Assigned