Structure of PDB 4r5a Chain A Binding Site BS02 |
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| Ligand ID | 3J4 |
| InChI | InChI=1S/C10H20N2O10S2/c11-24(19,20)22-5-1-2-12(3-5)23(17,18)10-9(16)8(15)7(14)6(4-13)21-10/h5-10,13-16H,1-4H2,(H2,11,19,20)/t5-,6?,7-,8+,9+,10+/m1/s1 |
| InChIKey | TWZVGIAZMOMKML-NGXNFIGVSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | N[S](=O)(=O)O[C@@H]1CCN(C1)[S](=O)(=O)[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O | | ACDLabs 12.01 | O=S(=O)(N1CCC(OS(=O)(=O)N)C1)C2OC(C(O)C(O)C2O)CO | | OpenEye OEToolkits 1.7.6 | C1CN(CC1OS(=O)(=O)N)S(=O)(=O)C2C(C(C(C(O2)CO)O)O)O | | OpenEye OEToolkits 1.7.6 | C1CN(C[C@@H]1OS(=O)(=O)N)S(=O)(=O)[C@H]2[C@H]([C@H]([C@@H](C(O2)CO)O)O)O | | CACTVS 3.385 | N[S](=O)(=O)O[CH]1CCN(C1)[S](=O)(=O)[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O |
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| Formula | C10 H20 N2 O10 S2 |
| Name | (6S)-2,6-anhydro-6-{[(3R)-3-(sulfamoyloxy)pyrrolidin-1-yl]sulfonyl}-D-glucitol |
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| ZINC |
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| PDB chain | 4r5a Chain A Residue 303
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