Chemical Components in the PDB

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QRL : Summary

Code

QRL

One-letter code

X

Molecule name

S-methyl hexanethioate

Systematic names

ProgramVersionName
ACDLabs 12.01 S-methyl hexanethioate
OpenEye OEToolkits 1.7.6 S-methyl hexanethioate

Formula

C7 H14 O S

Formal charge

0

Molecular weight

146.25 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCCCCC(=O)SC
SMILES CACTVS 3.385 CCCCCC(=O)SC
SMILES OpenEye OEToolkits 1.7.6 CCCCCC(=O)SC
Canonical SMILES CACTVS 3.385 CCCCCC(=O)SC
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCC(=O)SC

IUPAC InChI

InChI=1S/C7H14OS/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3

IUPAC InChI key

AKGAHYLJHAOPKQ-UHFFFAOYSA-N
QRL

wwPDB Information

Atom count

23 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-26

Last modified at

2017-06-16

Status

Released

Obsoleted

Not Assigned