Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : RK0    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C14H14N4O3S2/c1-8-4-5-12(6-11(8)7-15)18-23(20,21)13-9(2)16-14(22-13)17-10(3)19/h4-6,18H,1-3H3,(H,16,17,19)
2 InChIKey InChI 1.06 BORZWBYDXGSJEW-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Cc1nc(NC(=O)C)sc1S(=O)(=O)Nc1cc(C#N)c(C)cc1
4 SMILES CACTVS 3.385 CC(=O)Nc1sc(c(C)n1)[S](=O)(=O)Nc2ccc(C)c(c2)C#N
5 SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1C#N)NS(=O)(=O)c2c(nc(s2)NC(=O)C)C
6 Canonical SMILES CACTVS 3.385 CC(=O)Nc1sc(c(C)n1)[S](=O)(=O)Nc2ccc(C)c(c2)C#N
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1C#N)NS(=O)(=O)c2c(nc(s2)NC(=O)C)C