Covpdb









Ligand
Ligand Name:   N-(3-FUROYL)-D-VALYL-L-VALYL-N~1~-((1R,2Z)-4-ETHOXY-4-OXO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-D-LEUCINAMIDE
Ligand Type:   non-polymer
Ligand ID:   COVPDB441 PubChem:   5287569
Synonym(s):  
  •   (e)-(4s,6s)-6-((s)-2-{(s)-2-[(furan-2-carbonyl)-amino]-3-methyl-butyrylamino}-3-methyl-butyrylamino)-8-methyl-5-oxo-4-((r)-2-oxo-pyrrolidin-3-ylmethyl)-non-2-enoic acid ethyl ester
  • db04613
  • q27095351
  • n-(furan-3-ylcarbonyl)-l-valyl-l-valyl-n-[(1s,2e)-4-ethoxy-4-oxo-1-{[(3s)-2-oxopyrrolidin-3-yl]methyl}but-2-en-1-yl]-l-leucinamide
show 3 synonym(s)
DrugBank:   DB04613 ChEMBL:   CHEMBL1230672
Canonical SMILES:   O=C1NCC[C@H]1C[C@@H](/C=C/C(=O)OCC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)c2ccoc2
Standard InChI:   InChI=1S/C32H49N5O8/c1-8-45-25(38)10-9-23(16-21-11-13-33-28(21)39)34-30(41)24(15-18(2)3)35-31(42)26(19(4)5)37-32(43)27(20(6)7)36-29(40)22-12-14-44-17-22/h9-10,12,14,17-21,23-24,26-27H,8,11,13,15-16H2,1-7H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)(H,37,43)/b10-9+/t21-,23+,24-,26-,27-/m0/s1
Molecular Formula:   C32H49N5O8 Mol. Weight:   631.3581 logP:   1.836
HBD:   5 HBA:   8
#Rotatable Bonds:   17 TPSA:   184.94

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Replicase polyprotein 1ab P0C6X7 (R1AB_SARS) Severe acute respiratory syndrome coronavirus (SARS-CoV) 2AMD 9IN
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