Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : CXO    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2
2 InChIKey InChI 1.03 OILAIQUEIWYQPH-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C1C(=O)CCCC1
4 SMILES CACTVS 3.341 O=C1CCCCC1=O
5 SMILES OpenEye OEToolkits 1.5.0 C1CCC(=O)C(=O)C1
6 Canonical SMILES CACTVS 3.341 O=C1CCCCC1=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C1CCC(=O)C(=O)C1