Structure of PDB 3hkn Chain A Binding Site BS01 |
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| Ligand ID | Z3K |
| InChI | InChI=1S/C12H19NO10S/c1-5(14)20-4-8-9(17)10(21-6(2)15)11(22-7(3)16)12(23-8)24(13,18)19/h8-12,17H,4H2,1-3H3,(H2,13,18,19)/t8-,9-,10+,11-,12+/m1/s1 |
| InChIKey | BMAFGBMWLRBIND-ZIQFBCGOSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.370 | CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O)[S](N)(=O)=O | | OpenEye OEToolkits 1.7.6 | CC(=O)OCC1C(C(C(C(O1)S(=O)(=O)N)OC(=O)C)OC(=O)C)O | | CACTVS 3.370 | CC(=O)OC[CH]1O[CH]([CH](OC(C)=O)[CH](OC(C)=O)[CH]1O)[S](N)(=O)=O | | ACDLabs 12.01 | O=S(=O)(N)C1OC(C(O)C(OC(=O)C)C1OC(=O)C)COC(=O)C | | OpenEye OEToolkits 1.7.6 | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S(=O)(=O)N)OC(=O)C)OC(=O)C)O |
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| Formula | C12 H19 N O10 S |
| Name | (1S)-2,3,6-tri-O-acetyl-1,5-anhydro-1-sulfamoyl-D-glucitol |
| ChEMBL | |
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| ZINC |
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| PDB chain | 3hkn Chain B Residue 1
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