Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : QRL    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C7H14OS/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
2 InChIKey InChI 1.03 AKGAHYLJHAOPKQ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 CCCCCC(=O)SC
4 SMILES CACTVS 3.385 CCCCCC(=O)SC
5 SMILES OpenEye OEToolkits 1.7.6 CCCCCC(=O)SC
6 Canonical SMILES CACTVS 3.385 CCCCCC(=O)SC
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCC(=O)SC