Structure of PDB 9c56 Chain A Binding Site BS01 |
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| Ligand ID | FRJ |
| InChI | InChI=1S/C26H19Br2N3O7S3/c1-2-21-23(24(32)14-11-19(27)25(33)20(28)12-14)18-8-7-17(13-22(18)38-21)41(36,37)30-15-3-5-16(6-4-15)40(34,35)31-26-29-9-10-39-26/h3-13,30,33H,2H2,1H3,(H,29,31) |
| InChIKey | SXKBTDJJEQQEGE-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | CCc1c(c2ccc(cc2o1)S(=O)(=O)Nc3ccc(cc3)S(=O)(=O)Nc4nccs4)C(=O)c5cc(c(c(c5)Br)O)Br | | ACDLabs 10.04 | O=S(=O)(Nc1nccs1)c5ccc(NS(=O)(=O)c4ccc3c(C(=O)c2cc(Br)c(O)c(Br)c2)c(oc3c4)CC)cc5 | | CACTVS 3.341 | CCc1oc2cc(ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3)[S](=O)(=O)Nc4ccc(cc4)[S](=O)(=O)Nc5sccn5 |
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| Formula | C26 H19 Br2 N3 O7 S3 |
| Name | 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID [4-(THIAZOL-2-YLSULFAMOYL)-PHENYL]-AMIDE |
| ChEMBL | CHEMBL1232829 |
| DrugBank | DB03311 |
| ZINC | ZINC000095544211
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| PDB chain | 9c56 Chain A Residue 401
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