Covpdb









Ligand
Ligand Name:   (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid
Ligand Type:   non-polymer
Ligand ID:   COVPDB182 PubChem:   439774
Synonym(s):  
  •   3-dehydroshikimate
  • 3-dehydroshikimic acid
  • 2922-42-1
  • (-)-3-dehydroshikimic acid
  • (-)-3-dehydro shikimic acid
  • 5-dehydroshikimic acid
  • 1-cyclohexene-1-carboxylic acid, 4,5-dihydroxy-3-oxo-, (4s,5r)-
  • shikimic acid, 3-dehydro-
  • schembl218786
  • chebi:30918
  • (4s,5r)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid
  • akos006274703
  • zinc100018238
  • db04347
  • as-71662
  • 3-dehydroshikimic acid, >=95.0% (hplc)
  • c02637
  • j-017443
  • q3604487
  • (4s,5r)-4,5-dihydroxy-3-oxocyclohex-1-enecarboxylic acid
  • 40ddb415-3428-4893-ab6d-c7d96cf2381b
  • (4s,5r)-4,5-dihydroxy-3-keto-cyclohexene-1-carboxylic acid
  • (4s,5r)-4,5-bis(oxidanyl)-3-oxidanylidene-cyclohexene-1-carboxylic acid
show 22 synonym(s)
DrugBank:   DB04347 ChEMBL:   CHEMBL1230114
Canonical SMILES:   O[C@@H]1CC(=CC(=O)[C@H]1O)C(O)=O
Standard InChI:   InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1
Molecular Formula:   C7H8O5 Mol. Weight:   172.03717 logP:   -1.308
HBD:   3 HBA:   4
#Rotatable Bonds:   1 TPSA:   94.83

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
3-dehydroquinate dehydratase P58687 (AROD_SALTY) Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) 4GUH 3DS
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