Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : L40    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H23N3O4S/c1-6-14-16(12(4)22)11(3)20-17(14)18(23)21-15-9-13(8-7-10(15)2)26(24,25)19-5/h7-9,19-20H,6H2,1-5H3,(H,21,23)
2 InChIKey InChI 1.03 KAKRVIDRGACTEX-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c1c(c(cc(c1)S(NC)(=O)=O)NC(c2c(c(c(n2)C)C(C)=O)CC)=O)C
4 SMILES CACTVS 3.385 CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2cc(ccc2C)[S](=O)(=O)NC
5 SMILES OpenEye OEToolkits 1.9.2 CCc1c(c([nH]c1C(=O)Nc2cc(ccc2C)S(=O)(=O)NC)C)C(=O)C
6 Canonical SMILES CACTVS 3.385 CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2cc(ccc2C)[S](=O)(=O)NC
7 Canonical SMILES OpenEye OEToolkits 1.9.2 CCc1c(c([nH]c1C(=O)Nc2cc(ccc2C)S(=O)(=O)NC)C)C(=O)C