Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : T3C    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H24N8S/c1-14-19(30-21(23-2)26-14)18-15(12-22)13-25-20(28-18)27-16-5-3-6-17(11-16)29-9-4-7-24-8-10-29/h3,5-6,11,13,24H,4,7-10H2,1-2H3,(H,23,26)(H,25,27,28)
2 InChIKey InChI 1.03 BKOYUSKBPMSUBK-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 N#Cc1c(nc(nc1)Nc3cccc(N2CCCNCC2)c3)c4sc(nc4C)NC
4 SMILES CACTVS 3.385 CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)N4CCCNCC4)ncc2C#N
5 SMILES OpenEye OEToolkits 1.9.2 Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)N4CCCNCC4)C#N
6 Canonical SMILES CACTVS 3.385 CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)N4CCCNCC4)ncc2C#N
7 Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)N4CCCNCC4)C#N