Structure of PDB 1j01 Chain A Binding Site BS01 |
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| Ligand ID | XIL |
| InChI | InChI=1S/C10H17NO7/c12-4-3-17-10(8(15)6(4)13)18-5-1-2-11-9(16)7(5)14/h4-8,10,12-15H,1-3H2,(H,11,16)/t4-,5-,6+,7+,8-,10+/m1/s1 |
| InChIKey | BHZMHPRIYUPDCT-BQWZOORQSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 10.04 | O=C2NCCC(OC1OCC(O)C(O)C1O)C2O | | OpenEye OEToolkits 1.5.0 | C1CNC(=O)C(C1OC2C(C(C(CO2)O)O)O)O | | OpenEye OEToolkits 1.5.0 | C1CNC(=O)[C@H]([C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O | | CACTVS 3.341 | O[C@@H]1CO[C@@H](O[C@@H]2CCNC(=O)[C@H]2O)[C@H](O)[C@H]1O | | CACTVS 3.341 | O[CH]1CO[CH](O[CH]2CCNC(=O)[CH]2O)[CH](O)[CH]1O |
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| Formula | C10 H17 N O7 |
| Name | (3S,4R)-3-hydroxy-2-oxopiperidin-4-yl beta-D-xylopyranoside;
3-HYDROXY-4-(3,4,5-TRIHYDROXY-TETRAHYDRO-PYRAN-2-YLOXY)-PIPERIDIN-2-ONE;
(3S,4R)-3-hydroxy-2-oxopiperidin-4-yl beta-D-xyloside;
(3S,4R)-3-hydroxy-2-oxopiperidin-4-yl D-xyloside;
(3S,4R)-3-hydroxy-2-oxopiperidin-4-yl xyloside |
| ChEMBL | |
| DrugBank | DB03717 |
| ZINC | ZINC000005847806
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| PDB chain | 1j01 Chain A Residue 601
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