Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 1S1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H17N9/c1-4-12(5-2,6-13)20-10-17-9(14-3)18-11(19-10)21-8-15-7-16-21/h7-8H,4-5H2,1-3H3,(H2,14,17,18,19,20)
2 InChIKey InChI 1.03 AQTLNSKLZWRJEV-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 N#CC(Nc1nc(nc(n1)n2ncnc2)NC)(CC)CC
4 SMILES CACTVS 3.370 CCC(CC)(Nc1nc(NC)nc(n1)n2cncn2)C#N
5 SMILES OpenEye OEToolkits 1.7.6 CCC(CC)(C#N)Nc1nc(nc(n1)n2cncn2)NC
6 Canonical SMILES CACTVS 3.370 CCC(CC)(Nc1nc(NC)nc(n1)n2cncn2)C#N
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCC(CC)(C#N)Nc1nc(nc(n1)n2cncn2)NC