Covpdb









Ligand
Ligand Name:   Hymeglusin
Ligand Type:   non-polymer
Ligand ID:   COVPDB780 PubChem:   6440895
Synonym(s):  
  •   antibiotic 1233a
  • 29066-42-0
  • l-659,699
  • (r,r)-hymeglusin
  • l 659699
  • (2e,4e,7r)-11-[(2r,3r)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoic acid
  • 1233a
  • antibiotic f 244
  • f 244
  • schembl613745
  • chembl470269
  • gtpl5886
  • zinc6036362
  • 2,4-undecadienoic acid, 11-(3-(hydroxymethyl)-4-oxo-2-oxetanyl)-3,5,7-trimethyl-, (2r-(2-alpha(2e,4e,7r*),3-beta))-
  • j-017379
  • (+)-f-244
  • q27078398
  • 2,4-undecadienoic acid, 11-[(2r,3r)-3-(hydroxymethyl)-4-oxo-2-oxetanyl]-3,5,7-trimethyl-, (2e,4e,7r)-
show 17 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL470269
Canonical SMILES:   C[C@H](CCCC[C@H]1OC(=O)[C@@H]1CO)C\C(C)=C\C(\C)=C\C(O)=O
Standard InChI:   InChI=1S/C18H28O5/c1-12(8-13(2)9-14(3)10-17(20)21)6-4-5-7-16-15(11-19)18(22)23-16/h9-10,12,15-16,19H,4-8,11H2,1-3H3,(H,20,21)/b13-9+,14-10+/t12-,15-,16-/m1/s1
Molecular Formula:   C18H28O5 Mol. Weight:   324.19366 logP:   3.0841
HBD:   2 HBA:   4
#Rotatable Bonds:   10 TPSA:   83.83

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Hydroxymethylglutaryl-CoA synthase Q9FD71 (HMGCS_ENTFL) Enterococcus faecalis (Streptococcus faecalis) 3V4X F24 Ki : 700 nM PDBBind SHOW