Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ASW    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)
2 InChIKey InChI 1.03 XCPGHVQEEXUHNC-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(Nc1ccc(c(OC)c1)Nc2c4c(nc3c2cccc3)cccc4)C
4 SMILES CACTVS 3.370 COc1cc(N[S](C)(=O)=O)ccc1Nc2c3ccccc3nc4ccccc24
5 SMILES OpenEye OEToolkits 1.7.6 COc1cc(ccc1Nc2c3ccccc3nc4c2cccc4)NS(=O)(=O)C
6 Canonical SMILES CACTVS 3.370 COc1cc(N[S](C)(=O)=O)ccc1Nc2c3ccccc3nc4ccccc24
7 Canonical SMILES OpenEye OEToolkits 1.7.6 COc1cc(ccc1Nc2c3ccccc3nc4c2cccc4)NS(=O)(=O)C