Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : PAF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1/t4-/m0/s1
2 InChIKey InChI 1.03 OTOIIPJYVQJATP-BYPYZUCNSA-M
3 SMILES ACDLabs 10.04 O=C([O-])C(O)C(C)(C)CO
4 SMILES CACTVS 3.341 CC(C)(CO)[CH](O)C([O-])=O
5 SMILES OpenEye OEToolkits 1.5.0 CC(C)(CO)C(C(=O)[O-])O
6 Canonical SMILES CACTVS 3.341 CC(C)(CO)[C@@H](O)C([O-])=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(CO)[C@H](C(=O)[O-])O