Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : KOB    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H10FN5O4S/c14-8-1-3-9(4-2-8)15-13(24)17-16-11-6-5-10(18(20)21)7-12(11)19(22)23/h1-7,16H,(H2,15,17,24)
2 InChIKey InChI 1.03 XAWWYTYFOCONCK-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Fc1ccc(cc1)NC(=S)NNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O
4 SMILES CACTVS 3.370 [O-][N+](=O)c1ccc(NNC(=S)Nc2ccc(F)cc2)c(c1)[N+]([O-])=O
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1NC(=S)NNc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])F
6 Canonical SMILES CACTVS 3.370 [O-][N+](=O)c1ccc(NNC(=S)Nc2ccc(F)cc2)c(c1)[N+]([O-])=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1NC(=S)NNc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])F