Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : DNL    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C6H13NO/c7-5-3-1-2-4-6-8/h6H,1-5,7H2
2 InChIKey InChI 1.03 CCYXEHOXJOKCCJ-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=CCCCCCN
4 SMILES CACTVS 3.341 NCCCCCC=O
5 SMILES OpenEye OEToolkits 1.5.0 C(CCC=O)CCN
6 Canonical SMILES CACTVS 3.341 NCCCCCC=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C(CCC=O)CCN