Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 4JE    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H13NO2S/c1-2-3-8-4-6-9(7-5-8)13(10,11)12/h4-7H,2-3H2,1H3,(H2,10,11,12)
2 InChIKey InChI 1.03 CICCMHNIYTXWRF-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 C(Cc1ccc(cc1)S(=O)(=O)N)C
4 SMILES CACTVS 3.385 CCCc1ccc(cc1)[S](N)(=O)=O
5 SMILES OpenEye OEToolkits 1.9.2 CCCc1ccc(cc1)S(=O)(=O)N
6 Canonical SMILES CACTVS 3.385 CCCc1ccc(cc1)[S](N)(=O)=O
7 Canonical SMILES OpenEye OEToolkits 1.9.2 CCCc1ccc(cc1)S(=O)(=O)N