Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0VT    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
2 InChIKey InChI 1.03 UHEPJGULSIKKTP-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(C)CC\C=C(/C)C
4 SMILES CACTVS 3.370 CC(C)=CCCC(C)=O
5 SMILES OpenEye OEToolkits 1.7.6 CC(=CCCC(=O)C)C
6 Canonical SMILES CACTVS 3.370 CC(C)=CCCC(C)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=CCCC(=O)C)C