Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : VSL    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C9H12N2O2/c1-13-9(12)8-6-4-2-3-5-7(6)10-11-8/h2-5H2,1H3,(H,10,11)
2 InChIKey InChI 1.06 FCGHXNFPSZTBIQ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(OC)c1[NH]nc2CCCCc12
4 SMILES CACTVS 3.385 COC(=O)c1[nH]nc2CCCCc12
5 SMILES OpenEye OEToolkits 2.0.7 COC(=O)c1c2c(n[nH]1)CCCC2
6 Canonical SMILES CACTVS 3.385 COC(=O)c1[nH]nc2CCCCc12
7 Canonical SMILES OpenEye OEToolkits 2.0.7 COC(=O)c1c2c(n[nH]1)CCCC2