Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 20K    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H18ClN5S/c1-10-16(24-11(2)20-10)14-7-8-19-17(22-14)21-12-5-6-15(23(3)4)13(18)9-12/h5-9H,1-4H3,(H,19,21,22)
2 InChIKey InChI 1.03 FUDBRAFSKPGJJE-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Clc1c(N(C)C)ccc(c1)Nc3nc(c2sc(nc2C)C)ccn3
4 SMILES CACTVS 3.370 CN(C)c1ccc(Nc2nccc(n2)c3sc(C)nc3C)cc1Cl
5 SMILES OpenEye OEToolkits 1.7.2 Cc1c(sc(n1)C)c2ccnc(n2)Nc3ccc(c(c3)Cl)N(C)C
6 Canonical SMILES CACTVS 3.370 CN(C)c1ccc(Nc2nccc(n2)c3sc(C)nc3C)cc1Cl
7 Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1c(sc(n1)C)c2ccnc(n2)Nc3ccc(c(c3)Cl)N(C)C