Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : JM0    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H19N5O3S/c1-5-6-11-16-9(2)13-14(19-24(4,21)22)17-10-7-8-12(23-3)18-15(10)20(11)13/h7-8H,5-6H2,1-4H3,(H,17,19)
2 InChIKey InChI 1.03 WYHTXPAKFZNNJB-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 CS(=O)(=O)Nc1nc2ccc(OC)nc2n2c1c(C)nc2CCC
4 SMILES CACTVS 3.385 CCCc1nc(C)c2n1c3nc(OC)ccc3nc2N[S](C)(=O)=O
5 SMILES OpenEye OEToolkits 2.0.7 CCCc1nc(c2n1c3c(ccc(n3)OC)nc2NS(=O)(=O)C)C
6 Canonical SMILES CACTVS 3.385 CCCc1nc(C)c2n1c3nc(OC)ccc3nc2N[S](C)(=O)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CCCc1nc(c2n1c3c(ccc(n3)OC)nc2NS(=O)(=O)C)C