Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0SZ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H15NO4S/c18-16(19)13-6-3-7-15(10-13)22(20,21)17-9-8-12-4-1-2-5-14(12)11-17/h1-7,10H,8-9,11H2,(H,18,19)
2 InChIKey InChI 1.03 ZGVIUMKHTXKKOX-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(O)c1cc(ccc1)S(=O)(=O)N3Cc2c(cccc2)CC3
4 SMILES CACTVS 3.370 OC(=O)c1cccc(c1)[S](=O)(=O)N2CCc3ccccc3C2
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)CCN(C2)S(=O)(=O)c3cccc(c3)C(=O)O
6 Canonical SMILES CACTVS 3.370 OC(=O)c1cccc(c1)[S](=O)(=O)N2CCc3ccccc3C2
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)CCN(C2)S(=O)(=O)c3cccc(c3)C(=O)O