Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ZZE    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3
2 InChIKey InChI 1.03 MCPUZZJBAHRIPO-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 N#Cc2cc(Oc1c(nn(c1CC)CCO)CC)cc(C#N)c2
4 SMILES CACTVS 3.352 CCc1nn(CCO)c(CC)c1Oc2cc(cc(c2)C#N)C#N
5 SMILES OpenEye OEToolkits 1.6.1 CCc1c(c(n(n1)CCO)CC)Oc2cc(cc(c2)C#N)C#N
6 Canonical SMILES CACTVS 3.352 CCc1nn(CCO)c(CC)c1Oc2cc(cc(c2)C#N)C#N
7 Canonical SMILES OpenEye OEToolkits 1.6.1 CCc1c(c(n(n1)CCO)CC)Oc2cc(cc(c2)C#N)C#N