Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : BKW    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H18O5S/c1-26-18-10-6-15(7-11-18)16-8-12-19(13-9-16)27(24,25)20-5-3-2-4-17(20)14-21(22)23/h2-13H,14H2,1H3,(H,22,23)
2 InChIKey InChI 1.03 FIPYOKGRSDJCAR-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccccc3CC(O)=O
4 SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccccc3CC(=O)O
5 Canonical SMILES CACTVS 3.385 COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccccc3CC(O)=O
6 Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccccc3CC(=O)O