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| Ligand ID | DAF |
| InChI | InChI=1S/C13H17NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2-3,6-7,9-14,17-21H,1H2/t6-,7+,9-,10-,11-,12+,13-/m0/s1 |
| InChIKey | ZGWNRGISVMYHTF-KKXLKBQTSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.370 | O[C@H]1OC(=C)[C@@H](N[C@H]2C=C(C=O)C(=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O | | ACDLabs 12.01 | O=CC2=CC(NC1C(/OC(O)C(O)C1O)=C)C(O)C(O)C2=O | | OpenEye OEToolkits 1.7.6 | C=C1C(C(C(C(O1)O)O)O)NC2C=C(C(=O)C(C2O)O)C=O | | OpenEye OEToolkits 1.7.6 | C=C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)N[C@H]2C=C(C(=O)[C@@H]([C@H]2O)O)C=O | | CACTVS 3.370 | O[CH]1OC(=C)[CH](N[CH]2C=C(C=O)C(=O)[CH](O)[CH]2O)[CH](O)[CH]1O |
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| Formula | C13 H17 N O8 |
| Name | 4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-alpha-D-xylo-hex-5-enopyranose;
4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-alpha-D-xylo-hex-5-enose;
4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-D-xylo-hex-5-enose;
4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-xylo-hex-5-enose |
| ChEMBL | |
| DrugBank | DB04164 |
| ZINC | ZINC000098208787
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| PDB chain | 1bg9 Chain B Residue 2
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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