Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 95V    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H11BrN4O3S3/c1-8-17-11(7-23-8)9-2-4-10(5-3-9)25(21,22)19-13(20)18-14-16-6-12(15)24-14/h2-7H,1H3,(H2,16,18,19,20)
2 InChIKey InChI 1.03 PBJUIJVIZOCYKR-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c1(ncc(Br)s1)NC(=O)NS(c3ccc(c2nc(C)sc2)cc3)(=O)=O
4 SMILES CACTVS 3.385 Cc1scc(n1)c2ccc(cc2)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3
5 SMILES OpenEye OEToolkits 2.0.6 Cc1nc(cs1)c2ccc(cc2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br
6 Canonical SMILES CACTVS 3.385 Cc1scc(n1)c2ccc(cc2)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3
7 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1nc(cs1)c2ccc(cc2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br