Structure of PDB 4r59 Chain A Binding Site BS02 |
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| Ligand ID | 3J3 |
| InChI | InChI=1S/C11H22N2O10S2/c12-25(20,21)23-6-1-3-13(4-2-6)24(18,19)11-10(17)9(16)8(15)7(5-14)22-11/h6-11,14-17H,1-5H2,(H2,12,20,21)/t7-,8+,9+,10-,11-/m1/s1 |
| InChIKey | YWFAXYRITIKYCW-ZKKRXERASA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | O=S(=O)(N1CCC(OS(=O)(=O)N)CC1)C2OC(C(O)C(O)C2O)CO | | OpenEye OEToolkits 1.7.6 | C1CN(CCC1OS(=O)(=O)N)S(=O)(=O)C2C(C(C(C(O2)CO)O)O)O | | CACTVS 3.385 | N[S](=O)(=O)O[CH]1CCN(CC1)[S](=O)(=O)[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O | | CACTVS 3.385 | N[S](=O)(=O)O[C@@H]1CCN(CC1)[S](=O)(=O)[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O | | OpenEye OEToolkits 1.7.6 | C1CN(CCC1OS(=O)(=O)N)S(=O)(=O)[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O |
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| Formula | C11 H22 N2 O10 S2 |
| Name | (1R)-1,5-anhydro-1-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-D-galactitol |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000263621309
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| PDB chain | 4r59 Chain A Residue 302
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