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| Ligand ID | VDM |
| InChI | InChI=1S/C14H25NO8/c16-3-5-1-7(11(20)13(22)9(5)18)15-8-2-6(4-17)10(19)14(23)12(8)21/h1,6-23H,2-4H2/t6-,7+,8+,9-,10-,11+,12+,13+,14+/m1/s1 |
| InChIKey | YCJYNBLLJHFIIW-MBABXGOBSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.341 | OC[CH]1C[CH](N[CH]2C=C(CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O | | ACDLabs 10.04 | OC2C(NC1C=C(CO)C(O)C(O)C1O)CC(C(O)C2O)CO | | OpenEye OEToolkits 1.5.0 | C1C(C(C(C(C1NC2C=C(C(C(C2O)O)O)CO)O)O)O)CO | | OpenEye OEToolkits 1.5.0 | C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)CO | | CACTVS 3.341 | OC[C@H]1C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
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| Formula | C14 H25 N O8 |
| Name | (1S,2S,3R,6S)-4-(HYDROXYMETHYL)-6-{[(1S,2S,3S,4R,5R)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL]AMINO}CYCLOHEX-4-ENE-1,2,3-TRIOL;
VALIDOXYLAMINE |
| ChEMBL | CHEMBL1236649 |
| DrugBank | |
| ZINC | ZINC000016052241
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| PDB chain | 2jf4 Chain A Residue 1548
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[View ligand structure]
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