Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : BBF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C6BrF5/c7-1-2(8)4(10)6(12)5(11)3(1)9
2 InChIKey InChI 1.03 XEKTVXADUPBFOA-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 Fc1c(F)c(F)c(F)c(Br)c1F
4 SMILES CACTVS 3.341 Fc1c(F)c(F)c(Br)c(F)c1F
5 SMILES OpenEye OEToolkits 1.5.0 c1(c(c(c(c(c1F)F)Br)F)F)F
6 Canonical SMILES CACTVS 3.341 Fc1c(F)c(F)c(Br)c(F)c1F
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1(c(c(c(c(c1F)F)Br)F)F)F