Structure of PDB 1i91 Chain A Binding Site BS02 |
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| Ligand ID | INQ |
| InChI | InChI=1S/C17H19N3O6S3/c18-28(22,23)16-9-12-8-14(11-19-4-6-26-7-5-19)20(29(24,25)17(12)27-16)13-2-1-3-15(21)10-13/h1-3,8-10,21H,4-7,11H2,(H2,18,22,23) |
| InChIKey | PZLYYZPXSSNGJS-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | N[S](=O)(=O)c1sc2c(C=C(CN3CCOCC3)N(c4cccc(O)c4)[S]2(=O)=O)c1 | | ACDLabs 10.04 | O=S(=O)(c1sc3c(c1)C=C(N(c2cccc(O)c2)S3(=O)=O)CN4CCOCC4)N | | OpenEye OEToolkits 1.5.0 | c1cc(cc(c1)O)N2C(=Cc3cc(sc3S2(=O)=O)S(=O)(=O)N)CN4CCOCC4 |
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| Formula | C17 H19 N3 O6 S3 |
| Name | 6-[N-(3-HYDROXY-PHENYL)-3-(MORPHOLIN-4-YLMETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-1,1,-DIOXIDE]-SULFONAMIDE;
AL-6619;
[2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE;
2-(3-HYDROXYPHENYL)-3-(4-MORPHOLINYL)-;
1,1-DIOXIDE] |
| ChEMBL | CHEMBL353861 |
| DrugBank | DB03262 |
| ZINC | ZINC000012503368
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| PDB chain | 1i91 Chain A Residue 555
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