Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 4MV    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
2 InChIKey InChI 1.03 FGKJLKRYENPLQH-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C(O)CCC(C)C
4 SMILES CACTVS 3.341 CC(C)CCC(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CC(C)CCC(=O)O
6 Canonical SMILES CACTVS 3.341 CC(C)CCC(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)CCC(=O)O