Structure of PDB 1bnu Chain A Binding Site BS02 |
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| Ligand ID | AL3 |
| InChI | InChI=1S/C11H12N2O5S4/c12-21(15,16)10-4-8-9(14)6-13(5-7-2-1-3-19-7)22(17,18)11(8)20-10/h1-4,9,14H,5-6H2,(H2,12,15,16)/t9-/m0/s1 |
| InChIKey | HHPUQNGRNUOYCD-VIFPVBQESA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | c1cc(sc1)CN2CC(c3cc(sc3S2(=O)=O)S(=O)(=O)N)O | | CACTVS 3.341 | N[S](=O)(=O)c1sc2c(c1)[C@@H](O)CN(Cc3sccc3)[S]2(=O)=O | | OpenEye OEToolkits 1.5.0 | c1cc(sc1)C[N@]2C[C@@H](c3cc(sc3S2(=O)=O)S(=O)(=O)N)O | | CACTVS 3.341 | N[S](=O)(=O)c1sc2c(c1)[CH](O)CN(Cc3sccc3)[S]2(=O)=O | | ACDLabs 10.04 | O=S(=O)(c1sc3c(c1)C(O)CN(Cc2sccc2)S3(=O)=O)N |
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| Formula | C11 H12 N2 O5 S4 |
| Name | 3,4-DIHYDRO-4-HYDROXY-2-(2-THIENYMETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE;
AL5300 |
| ChEMBL | |
| DrugBank | DB04089 |
| ZINC | ZINC000003870875
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| PDB chain | 1bnu Chain A Residue 555
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