Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 32H    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H6Br2N2O2S/c15-7-3-1-6(2-4-7)9-10-11(19)8(5-17)13(20)18-14(10)21-12(9)16/h1-4H,(H2,18,19,20)
2 InChIKey InChI 1.03 BLJQBTCHXOTSEZ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Brc3ccc(c1c2C(O)=C(C#N)C(=O)Nc2sc1Br)cc3
4 SMILES CACTVS 3.385 OC1=C(C#N)C(=O)Nc2sc(Br)c(c3ccc(Br)cc3)c12
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2c3c(sc2Br)NC(=O)C(=C3O)C#N)Br
6 Canonical SMILES CACTVS 3.385 OC1=C(C#N)C(=O)Nc2sc(Br)c(c3ccc(Br)cc3)c12
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2c3c(sc2Br)NC(=O)C(=C3O)C#N)Br