Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : WVL    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H15NO2/c1-5(2)4-6(3)7(9)8(10)11/h4,6-7H,9H2,1-3H3,(H,10,11)/t6-,7+/m1/s1
2 InChIKey InChI 1.03 ACJIBDJXENOACA-RQJHMYQMSA-N
3 SMILES ACDLabs 12.01 O=C(O)C(N)C(\C=C(/C)C)C
4 SMILES CACTVS 3.370 C[CH](C=C(C)C)[CH](N)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.6 CC(C=C(C)C)C(C(=O)O)N
6 Canonical SMILES CACTVS 3.370 C[C@H](C=C(C)C)[C@H](N)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](C=C(C)C)[C@@H](C(=O)O)N