Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 967    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H8BrN3O3S3/c13-10-5-14-12(21-10)15-11(17)16-22(18,19)9-6-20-8-4-2-1-3-7(8)9/h1-6H,(H2,14,15,16,17)
2 InChIKey InChI 1.03 YVUPAWIDSNSGIT-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 N(C(=O)Nc1sc(cn1)Br)S(c2csc3c2cccc3)(=O)=O
4 SMILES CACTVS 3.385 Brc1sc(NC(=O)N[S](=O)(=O)c2csc3ccccc23)nc1
5 SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)c(cs2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br
6 Canonical SMILES CACTVS 3.385 Brc1sc(NC(=O)N[S](=O)(=O)c2csc3ccccc23)nc1
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)c(cs2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br