Structure of PDB 1bnt Chain A Binding Site BS02 |
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| Ligand ID | AL2 |
| InChI | InChI=1S/C13H14N2O6S3/c1-21-9-4-2-8(3-5-9)15-7-11(16)10-6-12(23(14,17)18)22-13(10)24(15,19)20/h2-6,11,16H,7H2,1H3,(H2,14,17,18)/t11-/m0/s1 |
| InChIKey | ZWTSOJQGEWPWGO-NSHDSACASA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | COc1ccc(cc1)N2C[CH](O)c3cc(sc3[S]2(=O)=O)[S](N)(=O)=O | | ACDLabs 10.04 | O=S(=O)(c1sc3c(c1)C(O)CN(c2ccc(OC)cc2)S3(=O)=O)N | | OpenEye OEToolkits 1.5.0 | COc1ccc(cc1)N2CC(c3cc(sc3S2(=O)=O)S(=O)(=O)N)O | | OpenEye OEToolkits 1.5.0 | COc1ccc(cc1)[N@@]2C[C@@H](c3cc(sc3S2(=O)=O)S(=O)(=O)N)O | | CACTVS 3.341 | COc1ccc(cc1)N2C[C@H](O)c3cc(sc3[S]2(=O)=O)[S](N)(=O)=O |
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| Formula | C13 H14 N2 O6 S3 |
| Name | 3,4-DIHYDRO-4-HYDROXY-2-(4-METHOXYPHENYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE;
AL5424 |
| ChEMBL | |
| DrugBank | DB01964 |
| ZINC | ZINC000003870877
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| PDB chain | 1bnt Chain A Residue 555
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