Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 10B    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H20N2O5S/c1-13(2)24-19(12-17(20)18-21)25(22,23)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,21H,12H2,1-2H3,(H,18,20)
2 InChIKey InChI 1.03 PHGLPDURIUEELR-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(N(OC(C)C)CC(=O)NO)c2ccc(c1ccccc1)cc2
4 SMILES CACTVS 3.370 CC(C)ON(CC(=O)NO)[S](=O)(=O)c1ccc(cc1)c2ccccc2
5 SMILES OpenEye OEToolkits 1.7.6 CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(cc1)c2ccccc2
6 Canonical SMILES CACTVS 3.370 CC(C)ON(CC(=O)NO)[S](=O)(=O)c1ccc(cc1)c2ccccc2
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(cc1)c2ccccc2