Structure of PDB 1bnq Chain A Binding Site BS02 |
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| Ligand ID | AL4 |
| InChI | InChI=1S/C11H19N3O5S3/c1-3-13-9-7-14(4-5-19-2)22(17,18)11-8(9)6-10(20-11)21(12,15)16/h6,9,13H,3-5,7H2,1-2H3,(H2,12,15,16)/t9-/m0/s1 |
| InChIKey | XACIEZJJSXJZMD-VIFPVBQESA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 10.04 | O=S(=O)(c1sc2c(c1)C(NCC)CN(CCOC)S2(=O)=O)N | | OpenEye OEToolkits 1.5.0 | CCNC1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCOC | | CACTVS 3.341 | CCN[CH]1CN(CCOC)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O | | CACTVS 3.341 | CCN[C@H]1CN(CCOC)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O | | OpenEye OEToolkits 1.5.0 | CCN[C@H]1C[N@](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCOC |
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| Formula | C11 H19 N3 O5 S3 |
| Name | (R)-4-ETHYLAMINO-3,4-DIHYDRO-2-(2-METHOYLETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE;
AL4623 |
| ChEMBL | |
| DrugBank | DB03877 |
| ZINC | ZINC000003870424
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| PDB chain | 1bnq Chain A Residue 555
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