Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : RI8    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H15F2N5O3S2/c1-2-5-28(25,26)23-10-4-3-9(17)13(11(10)18)22-16(24)8-6-27-14-12(8)20-7-21-15(14)19/h3-4,6-7,23H,2,5H2,1H3,(H,22,24)(H2,19,20,21)
2 InChIKey InChI 1.03 WWRQXSNKYPVJOU-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(Nc1ccc(F)c(c1F)NC(=O)c2c3ncnc(c3sc2)N)CCC
4 SMILES CACTVS 3.370 CCC[S](=O)(=O)Nc1ccc(F)c(NC(=O)c2csc3c(N)ncnc23)c1F
5 SMILES OpenEye OEToolkits 1.7.6 CCCS(=O)(=O)Nc1ccc(c(c1F)NC(=O)c2csc3c2ncnc3N)F
6 Canonical SMILES CACTVS 3.370 CCC[S](=O)(=O)Nc1ccc(F)c(NC(=O)c2csc3c(N)ncnc23)c1F
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCCS(=O)(=O)Nc1ccc(c(c1F)NC(=O)c2csc3c2ncnc3N)F