Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : WJV    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H26N4O2S/c1-15-17(6-5-16-7-10-21-11-8-16)27-19(23-15)24-18(25)22-12-14-26-13-9-20(2,3)4/h7-8,10-11H,9,12-14H2,1-4H3,(H2,22,23,24,25)
2 InChIKey InChI 1.03 LLAXZOBGRHVCCF-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Cc1nc(NC(NCCOCCC(C)(C)C)=O)sc1C#Cc2ccncc2
4 SMILES CACTVS 3.385 Cc1nc(NC(=O)NCCOCCC(C)(C)C)sc1C#Cc2ccncc2
5 SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc(n1)NC(=O)NCCOCCC(C)(C)C)C#Cc2ccncc2
6 Canonical SMILES CACTVS 3.385 Cc1nc(NC(=O)NCCOCCC(C)(C)C)sc1C#Cc2ccncc2
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc(n1)NC(=O)NCCOCCC(C)(C)C)C#Cc2ccncc2