Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 9JF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H13NO7S/c22-14-7-3-4-8-15(14)29(27,28)21-13-9-12-16(20(26)19(13)25)18(24)11-6-2-1-5-10(11)17(12)23/h1-9,21-22,25-26H
2 InChIKey InChI 1.03 YZRZWZMBKZDBMJ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 N(S(=O)(=O)c1c(O)cccc1)c4cc3C(c2ccccc2C(c3c(c4O)O)=O)=O
4 SMILES CACTVS 3.385 Oc1ccccc1[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
5 SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)NS(=O)(=O)c4ccccc4O
6 Canonical SMILES CACTVS 3.385 Oc1ccccc1[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)NS(=O)(=O)c4ccccc4O