Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : VAD    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m1/s1
2 InChIKey InChI 1.03 NGEWQZIDQIYUNV-SCSAIBSYSA-N
3 SMILES ACDLabs 10.04 O=C(O)C(O)C(C)C
4 SMILES CACTVS 3.341 CC(C)[CH](O)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CC(C)C(C(=O)O)O
6 Canonical SMILES CACTVS 3.341 CC(C)[C@@H](O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)[C@H](C(=O)O)O