Covpdb









Ligand
Ligand Name:   cyclophellitol
Ligand Type:   non-polymer
Ligand ID:   COVPDB1489 PubChem:   164227
Synonym(s):  
  •   cylcophellitol
  • 126661-83-4
  • (1s,2r,3s,4r,5r,6r)-5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
  • 1,6-epi-cyclophellitol
  • (1r,2r,3r,4s,5r,6s)-2-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-3,4,5-triol
  • epi-cpl
  • cylcophellitol, 3
  • cid164227
  • chembl35576
  • schembl12232222
  • bdbm36512
  • 5-hydroxymethyl-7-oxabicyclo(4,1,0)heptane-2,3,4-triol
  • dtxsid80925661
  • a808794
  • d-myo-inositol, 1,2-anhydro-3-deoxy-3-(hydroxymethyl)-
  • 5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
show 15 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL35576
Canonical SMILES:   [C@H]12[C@H](O1)[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
Standard InChI:   InChI=1S/C7H12O5/c8-1-2-3(9)4(10)5(11)7-6(2)12-7/h2-11H,1H2/t2-,3-,4+,5-,6-,7+/m1/s1
Molecular Formula:   C7H12O5 Mol. Weight:   176.06847 logP:   -2.5414
HBD:   4 HBA:   5
#Rotatable Bonds:   1 TPSA:   93.45

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Beta-glucosidase A Q08638 (BGLA_THEMA) Thermotoga maritima (strain ATCC 43589 / DSM 3109 / JCM 10099 / NBRC 100826 / MSB8) 2JAL YLL Ki : 15000 nM PDBBind SHOW