Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : LAC    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1
2 InChIKey InChI 1.03 JVTAAEKCZFNVCJ-UWTATZPHSA-N
3 SMILES ACDLabs 10.04 O=C(O)C(O)C
4 SMILES CACTVS 3.341 C[CH](O)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CC(C(=O)O)O
6 Canonical SMILES CACTVS 3.341 C[C@@H](O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](C(=O)O)O