Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1JF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H7Cl4NO4S/c14-6-1-2-7(13(19)20)11(3-6)18-23(21,22)12-5-9(16)8(15)4-10(12)17/h1-5,18H,(H,19,20)
2 InChIKey InChI 1.03 DBDDOCJSWVIZAN-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Clc1cc(c(Cl)cc1Cl)S(=O)(=O)Nc2cc(Cl)ccc2C(=O)O
4 SMILES CACTVS 3.370 OC(=O)c1ccc(Cl)cc1N[S](=O)(=O)c2cc(Cl)c(Cl)cc2Cl
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1Cl)NS(=O)(=O)c2cc(c(cc2Cl)Cl)Cl)C(=O)O
6 Canonical SMILES CACTVS 3.370 OC(=O)c1ccc(Cl)cc1N[S](=O)(=O)c2cc(Cl)c(Cl)cc2Cl
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1Cl)NS(=O)(=O)c2cc(c(cc2Cl)Cl)Cl)C(=O)O