Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : RS2    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H21NO6S/c21-18(20-22)14-19(10-12-25-13-11-19)27(23,24)17-8-6-16(7-9-17)26-15-4-2-1-3-5-15/h1-9,22H,10-14H2,(H,20,21)
2 InChIKey InChI 1.03 ARIRIZBKMKMEBD-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=S(=O)(c2ccc(Oc1ccccc1)cc2)C3(CC(=O)NO)CCOCC3
4 SMILES CACTVS 3.341 ONC(=O)CC1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccccc3)cc2
5 SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)C3(CCOCC3)CC(=O)NO
6 Canonical SMILES CACTVS 3.341 ONC(=O)CC1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccccc3)cc2
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)C3(CCOCC3)CC(=O)NO