Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ACN    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C3H6O/c1-3(2)4/h1-2H3
2 InChIKey InChI 1.03 CSCPPACGZOOCGX-UHFFFAOYSA-N
3 SMILES ACDLabs 11.02 O=C(C)C
4 SMILES CACTVS 3.352 CC(C)=O
5 SMILES OpenEye OEToolkits 1.7.0 CC(=O)C
6 Canonical SMILES CACTVS 3.352 CC(C)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.0 CC(=O)C