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| Ligand ID | WQZ |
| InChI | InChI=1S/C25H29N3O6/c26-10-18-7-19(23-15-33-4-5-34-23)9-20(8-18)27-11-16-2-1-3-17(6-16)12-28-13-22(30)25(32)24(31)21(28)14-29/h1-3,6-9,15,21-22,24-25,27,29-32H,4-5,11-14H2/t21-,22+,24-,25-/m1/s1 |
| InChIKey | WVBGDIPNZUPYGG-PEISPCAHSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | OCC1C(O)C(O)C(O)CN1Cc1cccc(c1)CNc1cc(cc(C#N)c1)C1=COCCO1 | | OpenEye OEToolkits 2.0.7 | c1cc(cc(c1)CN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O)CNc3cc(cc(c3)C4=COCCO4)C#N | | CACTVS 3.385 | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc2cccc(CNc3cc(cc(c3)C4=COCCO4)C#N)c2 | | OpenEye OEToolkits 2.0.7 | c1cc(cc(c1)CN2CC(C(C(C2CO)O)O)O)CNc3cc(cc(c3)C4=COCCO4)C#N | | CACTVS 3.385 | OC[CH]1[CH](O)[CH](O)[CH](O)CN1Cc2cccc(CNc3cc(cc(c3)C4=COCCO4)C#N)c2 |
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| Formula | C25 H29 N3 O6 |
| Name | (3P)-3-(5,6-dihydro-1,4-dioxin-2-yl)-5-{[(3-{[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl}phenyl)methyl]amino}benzonitrile |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8epo Chain B Residue 1004
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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