Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : DUK    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H12ClN5O2S/c1-7(11(16)21)23-14-18-12-10(13(22)19-14)6-17-20(12)9-4-2-3-8(15)5-9/h2-7H,1H3,(H2,16,21)(H,18,19,22)/t7-/m1/s1
2 InChIKey InChI 1.03 NASYEGAVCTZSDO-SSDOTTSWSA-N
3 SMILES ACDLabs 12.01 O=C(N)C(C)SC3=Nc2n(c1cccc(c1)Cl)ncc2C(N3)=O
4 SMILES CACTVS 3.385 C[CH](SC1=Nc2n(ncc2C(=O)N1)c3cccc(Cl)c3)C(N)=O
5 SMILES OpenEye OEToolkits 2.0.6 CC(C(=O)N)SC1=Nc2c(cnn2c3cccc(c3)Cl)C(=O)N1
6 Canonical SMILES CACTVS 3.385 C[C@@H](SC1=Nc2n(ncc2C(=O)N1)c3cccc(Cl)c3)C(N)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](C(=O)N)SC1=Nc2c(cnn2c3cccc(c3)Cl)C(=O)N1