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| Ligand ID | VPA |
| InChI | InChI=1S/C19H28N2O9/c20-12(6-9-4-2-1-3-5-9)21-18-16(26)15(25)14(24)11(30-18)8-29-19-17(27)13(23)10(22)7-28-19/h1-5,10-11,13-19,22-27H,6-8H2,(H2,20,21)/t10-,11-,13+,14-,15+,16-,17-,18-,19+/m1/s1 |
| InChIKey | SKGTWJNDCFMXKU-GZDQRYBESA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | O[CH]1CO[CH](OC[CH]2O[CH](NC(=N)Cc3ccccc3)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O | | CACTVS 3.385 | O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](NC(=N)Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O | | OpenEye OEToolkits 1.7.6 | c1ccc(cc1)CC(=N)NC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O | | OpenEye OEToolkits 1.7.6 | [H]/N=C(\Cc1ccccc1)/N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O | | ACDLabs 12.01 | O(CC2OC(NC(=[N@H])Cc1ccccc1)C(O)C(O)C2O)C3OCC(O)C(O)C3O |
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| Formula | C19 H28 N2 O9 |
| Name | 2-phenyl-N-(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)ethylamidine;
2-phenyl-N-[(2R,3R,4S,5S,6R)-3,4,5-tris(oxidanyl)-6-[[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]oxan-2-yl]e thanimidamide |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000098209533
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| PDB chain | 3wq5 Chain A Residue 601
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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