Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : JTY    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H8N2O4S2/c13-10(14)8-9(17-6-11-8)12-18(15,16)7-4-2-1-3-5-7/h1-6,12H,(H,13,14)
2 InChIKey InChI 1.03 XOXXLROXAKZQOM-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 OC(=O)c1ncsc1N[S](=O)(=O)c2ccccc2
4 SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)S(=O)(=O)Nc2c(ncs2)C(=O)O
5 Canonical SMILES CACTVS 3.385 OC(=O)c1ncsc1N[S](=O)(=O)c2ccccc2
6 Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)S(=O)(=O)Nc2c(ncs2)C(=O)O