Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 20J    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)
2 InChIKey InChI 1.03 GDLBFKVLRPITMI-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Clc1ccc2N=C(NS(=O)(=O)c2c1)C
4 SMILES CACTVS 3.385 CC1=Nc2ccc(Cl)cc2[S](=O)(=O)N1
5 SMILES OpenEye OEToolkits 1.7.6 CC1=Nc2ccc(cc2S(=O)(=O)N1)Cl
6 Canonical SMILES CACTVS 3.385 CC1=Nc2ccc(Cl)cc2[S](=O)(=O)N1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=Nc2ccc(cc2S(=O)(=O)N1)Cl