Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ZXG    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H12Br4O5S/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(12(19)6-8)24-25(21,22)23/h3-6,20H,1-2H3,(H,21,22,23)
2 InChIKey InChI 1.03 ZFFYEAWOYUGBMP-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Brc1cc(cc(Br)c1OS(=O)(=O)O)C(c2cc(Br)c(O)c(Br)c2)(C)C
4 SMILES CACTVS 3.370 CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O[S](O)(=O)=O)c(Br)c2
5 SMILES OpenEye OEToolkits 1.7.0 CC(C)(c1cc(c(c(c1)Br)O)Br)c2cc(c(c(c2)Br)OS(=O)(=O)O)Br
6 Canonical SMILES CACTVS 3.370 CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O[S](O)(=O)=O)c(Br)c2
7 Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)(c1cc(c(c(c1)Br)O)Br)c2cc(c(c(c2)Br)OS(=O)(=O)O)Br