Covpdb









Ligand
Ligand Name:   N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]-L-ALANYL-L-VALYL-N~1~-((1S)-4-ETHOXY-4-OXO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE
Ligand Type:   non-polymer
Ligand ID:   COVPDB930 PubChem:   15959287
Synonym(s):  
  •   (e)-(s)-4-[(s)-4-methyl-2-((s)-3-methyl-2{(s)-2-[(5-methyl-isoxazole-3- carbonyl)-amino]-propionylamino}-butyrylamino)-pentanoylamino]-5-((s)-2- oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester
  • db04710
  • q27095452
  • (3s,6s,9s,12s,e)-ethyl 9-isobutyl-6-isopropyl-3-methyl-1-(5-methylisoxazol-3-yl)-1,4,7,10-tetraoxo-12-(((s)-2-oxopyrrolidin-3-yl)methyl)-2,5,8,11-tetraazapentadec-13-en-15-oate
  • ethyl (e,4s)-4-[[(2s)-4-methyl-2-[[(2s)-3-methyl-2-[[(2s)-2-[(5-methylisoxazole-3-carbonyl)amino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-[(3s)-2-oxopyrrolidin-3-yl]pent-2-enoate
show 4 synonym(s)
DrugBank:   DB04710 ChEMBL:   CHEMBL1233488
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)NC(=O)c2cc(on2)C
Standard InChI:   InChI=1S/C30H46N6O8/c1-8-43-24(37)10-9-21(15-20-11-12-31-27(20)39)33-28(40)22(13-16(2)3)34-30(42)25(17(4)5)35-26(38)19(7)32-29(41)23-14-18(6)44-36-23/h9-10,14,16-17,19-22,25H,8,11-13,15H2,1-7H3,(H,31,39)(H,32,41)(H,33,40)(H,34,42)(H,35,38)/b10-9+/t19-,20-,21+,22-,25-/m0/s1
Molecular Formula:   C30H46N6O8 Mol. Weight:   618.3377 logP:   0.90332
HBD:   5 HBA:   9
#Rotatable Bonds:   16 TPSA:   197.83

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) 1WOF I12
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