Ligand

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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
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
barley exohydrolaseI W434F mutant A0A287SCR5 (A0A287SCR5_HORVV) Hordeum vulgare 6JG2
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