Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 4AT    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)
2 InChIKey InChI 1.03 MGTZCLMLSSAXLD-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C(C)CCCC(=O)O
4 SMILES CACTVS 3.341 CC(=O)CCCC(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CC(=O)CCCC(=O)O
6 Canonical SMILES CACTVS 3.341 CC(=O)CCCC(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)CCCC(=O)O