Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3HR    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
2 InChIKey InChI 1.03 WHBMMWSBFZVSSR-GSVOUGTGSA-N
3 SMILES ACDLabs 12.01 O=C(O)CC(O)C
4 SMILES CACTVS 3.370 C[CH](O)CC(O)=O
5 SMILES OpenEye OEToolkits 1.7.6 CC(CC(=O)O)O
6 Canonical SMILES CACTVS 3.370 C[C@@H](O)CC(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](CC(=O)O)O