Ligand
Ligand Name:   (2S)-2-[(2S)-3-cyclohexyl-2-({[(4,4-difluorocyclohexyl)oxy]carbonyl}amino)propanamido]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Ligand Type:   non-polymer
Ligand ID:   COVPDB1268 PubChem:   -
Synonym(s):   -
DrugBank:   - ChEMBL:   -
Canonical SMILES:   O[C@@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OC1CCC(F)(F)CC1)S(O)(=O)=O
Standard InChI:   InChI=1S/C23H37F2N3O8S/c24-23(25)9-6-16(7-10-23)36-22(32)28-17(12-14-4-2-1-3-5-14)20(30)27-18(21(31)37(33,34)35)13-15-8-11-26-19(15)29/h14-18,21,31H,1-13H2,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,17-,18-,21+/m0/s1
Molecular Formula:   C23H37F2N3O8S Mol. Weight:   553.2269 logP:   1.8467
HBD:   5 HBA:   7
#Rotatable Bonds:   10 TPSA:   171.13

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
2'-O-methyltransferase T2B9U0 (T2B9U0_MERS) Middle East respiratory syndrome-related coronavirus (MERS-CoV) 6VH2 QZ4
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