|
| Ligand ID | AC1 |
| InChI | InChI=1S/C13H23NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2,4,6-21H,3H2,1H3/t4-,6+,7-,8-,9+,10+,11+,12-,13+/m1/s1 |
| InChIKey | RBZIIHWPZWOIDU-ZCGMLSCUSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.5.0 | CC1C(C(C(C(O1)O)O)O)NC2C=C(C(C(C2O)O)O)CO | | CACTVS 3.341 | C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1N[CH]2C=C(CO)[CH](O)[CH](O)[CH]2O | | OpenEye OEToolkits 1.5.0 | C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO | | ACDLabs 10.04 | OC2C(NC1C=C(CO)C(O)C(O)C1O)C(OC(O)C2O)C | | CACTVS 3.341 | C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O |
|
| Formula | C13 H23 N O8 |
| Name | 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose;
6-METHYL-5-(4,5,6-TRIHYDROXY-3-HYDROXYMETHYL-CYCLOHEX-2-ENYLAMINO)-TETRAHYDRO-PYRAN-2,3,4-TRIOL;
4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucose;
4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-D-glucose;
4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-glucose |
| ChEMBL | |
| DrugBank | DB02218 |
| ZINC | ZINC000058638973
|
| PDB chain | 8hw3 Chain E Residue 3
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
zhanggroup.org