Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ASF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C7H14O4S/c1-2-3-5-12(10,11)6-4-7(8)9/h2-6H2,1H3,(H,8,9)
2 InChIKey InChI 1.03 GSHVAQAKBLEIEY-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=S(=O)(CCC(=O)O)CCCC
4 SMILES CACTVS 3.341 CCCC[S](=O)(=O)CCC(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CCCCS(=O)(=O)CCC(=O)O
6 Canonical SMILES CACTVS 3.341 CCCC[S](=O)(=O)CCC(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCS(=O)(=O)CCC(=O)O