Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : IN9    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H10F5N5O2S2/c1-19-10(24)4(20-11(25)21-12-22-23-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,19,24)(H,23,26)(H2,20,21,22,25)/t4-/m0/s1
2 InChIKey InChI 1.03 HZAXNPDJVFUGDS-BYPYZUCNSA-N
3 SMILES ACDLabs 10.04 O=C(Nc1nnc(S)s1)NC(C(=O)NC)Cc2c(F)c(F)c(F)c(F)c2F
4 SMILES CACTVS 3.341 CNC(=O)[CH](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc2sc(S)nn2
5 SMILES OpenEye OEToolkits 1.5.0 CNC(=O)C(Cc1c(c(c(c(c1F)F)F)F)F)NC(=O)Nc2nnc(s2)S
6 Canonical SMILES CACTVS 3.341 CNC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc2sc(S)nn2
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CNC(=O)[C@H](Cc1c(c(c(c(c1F)F)F)F)F)NC(=O)Nc2nnc(s2)S