Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : O9G    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H15FN4O3S/c1-12-10-13(22-9-5-8-19-22)11-15(16(12)18)17(23)20-21-26(24,25)14-6-3-2-4-7-14/h2-11,21H,1H3,(H,20,23)
2 InChIKey InChI 1.03 HKELVRVKFVSBKX-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c3n(c1cc(c(c(C)c1)F)C(=O)NNS(c2ccccc2)(=O)=O)ncc3
4 SMILES CACTVS 3.385 Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccccc2)c1F)n3cccn3
5 SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2ccccc2)n3cccn3
6 Canonical SMILES CACTVS 3.385 Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccccc2)c1F)n3cccn3
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2ccccc2)n3cccn3