Covpdb









Ligand
Ligand Name:   N-(tert-butoxycarbonyl)-L-seryl-L-valyl-N-{(2S)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl}-L-leucinamide
Ligand Type:   peptide-like
Ligand ID:   COVPDB636 PubChem:   44433697
Synonym(s):  
  •   chembl397154
  • chebi:149679
  • bdbm50477129
  • ethyl (6s,9s,12s,15s,16e)-6-(hydroxymethyl)-2,2-dimethyl-12-(2-methylpropyl)-4,7,10,13-tetraoxo-15-{[(3s)-2-oxopyrrolidin-3-yl]methyl}-9-(propan-2-yl)-3-oxa-5,8,11,14-tetraazaoctadec-16-en-18-oate
  • n-(tert-butoxycarbonyl)-l-seryl-l-valyl-n-{(2s,3e)-5-ethoxy-5-oxo-1-[(3s)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl}-l-leucinamide
show 4 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL397154
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](CO)NC(=O)OC(C)(C)C
Standard InChI:   InChI=1S/C30H51N5O9/c1-9-43-23(37)11-10-20(15-19-12-13-31-25(19)38)32-26(39)21(14-17(2)3)33-28(41)24(18(4)5)35-27(40)22(16-36)34-29(42)44-30(6,7)8/h10-11,17-22,24,36H,9,12-16H2,1-8H3,(H,31,38)(H,32,39)(H,33,41)(H,34,42)(H,35,40)/b11-10+/t19-,20+,21-,22-,24-/m0/s1
Molecular Formula:   C30H51N5O9 Mol. Weight:   625.36865 logP:   0.674
HBD:   6 HBA:   9
#Rotatable Bonds:   16 TPSA:   201.26

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
3C-like proteinase V9TU12 (V9TU12_MERS) Middle East respiratory syndrome-related coronavirus (MERS-CoV) 4RSP CEV
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