Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : O9D    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H17FN2O4S/c1-3-23-12-9-11(2)15(17)14(10-12)16(20)18-19-24(21,22)13-7-5-4-6-8-13/h4-10,19H,3H2,1-2H3,(H,18,20)
2 InChIKey InChI 1.03 JKKRGQGRKITOSW-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c2(C(=O)NNS(c1ccccc1)(=O)=O)cc(OCC)cc(c2F)C
4 SMILES CACTVS 3.385 CCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2ccccc2
5 SMILES OpenEye OEToolkits 2.0.7 CCOc1cc(c(c(c1)C(=O)NNS(=O)(=O)c2ccccc2)F)C
6 Canonical SMILES CACTVS 3.385 CCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2ccccc2
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CCOc1cc(c(c(c1)C(=O)NNS(=O)(=O)c2ccccc2)F)C