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| Ligand ID | ABL |
| InChI | InChI=1S/C12H21NO10/c14-1-3-10(7(18)8(19)11(21)13-3)23-12-9(20)6(17)5(16)4(2-15)22-12/h3-10,12,14-20H,1-2H2,(H,13,21)/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1 |
| InChIKey | WXSNJJDPPISYEF-ZNLUKOTNSA-N |
| SMILES | | Software | SMILES |
|---|
| ACDLabs 12.01 | O=C2NC(C(OC1OC(C(O)C(O)C1O)CO)C(O)C2O)CO | | OpenEye OEToolkits 1.7.2 | C([C@@H]1[C@H]([C@@H]([C@H](C(=O)N1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O | | CACTVS 3.370 | OC[C@H]1NC(=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O | | OpenEye OEToolkits 1.7.2 | C(C1C(C(C(C(=O)N1)O)O)OC2C(C(C(C(O2)CO)O)O)O)O | | CACTVS 3.370 | OC[CH]1NC(=O)[CH](O)[CH](O)[CH]1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O |
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| Formula | C12 H21 N O10 |
| Name | (2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl beta-D-glucopyranoside;
5-amino-5-deoxy-cellobiono-1,5-lactam;
(2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl beta-D-glucoside;
(2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl D-glucoside;
(2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl glucoside |
| ChEMBL | |
| DrugBank | DB04096 |
| ZINC | ZINC000015787448
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| PDB chain | 3rja Chain A Residue 604
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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