Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : DQY    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C5H12O2S/c1-8(2)4-3-5(6)7/h8H,3-4H2,1-2H3,(H,6,7)
2 InChIKey InChI 1.03 BBSYGEAKHYDEGI-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(O)CCS(C)C
4 SMILES CACTVS 3.370 C[SH](C)CCC(O)=O
5 SMILES OpenEye OEToolkits 1.7.2 CS(C)CCC(=O)O
6 Canonical SMILES CACTVS 3.370 C[SH](C)CCC(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.2 CS(C)CCC(=O)O