Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0TM    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H18ClN5O3S/c1-25(2)15(26)9-29-19-23-17(16-10(7-21)8-22-18(16)24-19)11-5-13(27-3)14(28-4)6-12(11)20/h5-6,8H,9H2,1-4H3,(H,22,23,24)
2 InChIKey InChI 1.03 JLZNENFSPWZCAG-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Clc3cc(OC)c(OC)cc3c1nc(nc2c1c(C#N)cn2)SCC(=O)N(C)C
4 SMILES CACTVS 3.370 COc1cc(Cl)c(cc1OC)c2nc(SCC(=O)N(C)C)nc3[nH]cc(C#N)c23
5 SMILES OpenEye OEToolkits 1.7.6 CN(C)C(=O)CSc1nc(c2c(c[nH]c2n1)C#N)c3cc(c(cc3Cl)OC)OC
6 Canonical SMILES CACTVS 3.370 COc1cc(Cl)c(cc1OC)c2nc(SCC(=O)N(C)C)nc3[nH]cc(C#N)c23
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CN(C)C(=O)CSc1nc(c2c(c[nH]c2n1)C#N)c3cc(c(cc3Cl)OC)OC