Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : SIN    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
2 InChIKey InChI 1.03 KDYFGRWQOYBRFD-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(O)CCC(=O)O
4 SMILES CACTVS 3.370 OC(=O)CCC(O)=O
5 SMILES OpenEye OEToolkits 1.7.0 C(CC(=O)O)C(=O)O
6 Canonical SMILES CACTVS 3.370 OC(=O)CCC(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.0 C(CC(=O)O)C(=O)O