Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 96G    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H12BrN3O4S3/c1-23-10-4-2-9(3-5-10)11-6-7-13(24-11)26(21,22)19-14(20)18-15-17-8-12(16)25-15/h2-8H,1H3,(H2,17,18,19,20)
2 InChIKey InChI 1.03 VEONXVUGUSCRAT-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 C(Nc1ncc(s1)Br)(NS(c2ccc(s2)c3ccc(cc3)OC)(=O)=O)=O
4 SMILES CACTVS 3.385 COc1ccc(cc1)c2sc(cc2)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3
5 SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)c2ccc(s2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br
6 Canonical SMILES CACTVS 3.385 COc1ccc(cc1)c2sc(cc2)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3
7 Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)c2ccc(s2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br