Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : VBV    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H10O6S2/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18/h1-8H,(H,13,14,15)(H,16,17,18)
2 InChIKey InChI 1.03 ABSXMLODUTXQDJ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=S(c2ccc(c1ccc(cc1)S(O)(=O)=O)cc2)(=O)O
4 SMILES CACTVS 3.385 O[S](=O)(=O)c1ccc(cc1)c2ccc(cc2)[S](O)(=O)=O
5 SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2ccc(cc2)S(=O)(=O)O)S(=O)(=O)O
6 Canonical SMILES CACTVS 3.385 O[S](=O)(=O)c1ccc(cc1)c2ccc(cc2)[S](O)(=O)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2ccc(cc2)S(=O)(=O)O)S(=O)(=O)O