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| Ligand Name:
(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-nitrophenoxy)-3,5-bis(oxidanyl)oxan-4-yl]sulfanyl-oxane-3,4,5-triol |
| HET ID: BV6 |
PubChem:
154573796
|
| DrugBank: - |
ChEMBL: - |
| Canonical SMILES: OC[C@@H]1O[C@@H](Oc2ccc(cc2)[N+](=O)[O-])[C@H]([C@H]([C@H]1O)S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O |
| Standard InChI: InChI=1S/C18H25NO12S/c20-5-9-11(22)13(24)14(25)18(31-9)32-16-12(23)10(6-21)30-17(15(16)26)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10+,11-,12+,13+,14-,15+,16+,17-,18+/m1/s1 |
| Molecular Formula: C18H25NO12S |
Mol. Weight: 479.4556 |
Heavy Atoms: 32 |
| Charge: 0 |
Is Chiral: True |
logP: -2.1625 |
| HBD: 7 |
HBA: 11 |
TPSA: 240.42 |
| #Bonds: 44 |
#Rotatable Bonds: 7 |
Shape Complexity: 0.6666667 |
| Stereocomplexity: 0.5555556 |
Ligand Type: Small Molecule |