Covpdb









Ligand
Ligand Name:   (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Ligand Type:   non-polymer
Ligand ID:   COVPDB1267 PubChem:   154572003
Synonym(s):  
  •   (1r,2s)-2-[(n-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-l-leucyl)amino]-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
DrugBank:   - ChEMBL:   -
Canonical SMILES:   CC(C)C[C@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(O)(=O)=O
Standard InChI:   InChI=1S/C21H35F2N3O8S/c1-12(2)9-15(26-20(30)34-11-13-3-6-21(22,23)7-4-13)18(28)25-16(19(29)35(31,32)33)10-14-5-8-24-17(14)27/h12-16,19,29H,3-11H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/t14-,15-,16-,19+/m0/s1
Molecular Formula:   C21H35F2N3O8S Mol. Weight:   527.2113 logP:   1.17
HBD:   5 HBA:   7
#Rotatable Bonds:   11 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) 6VH3 QYS
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-
SHOW
Replicase polyprotein 1ab P0DTD1 (R1AB_SARS2) Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) (SARS-CoV-2) 6XMK QYS
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-
SHOW
Replicase polyprotein 1a P0C6U8 (R1A_SARS) Severe acute respiratory syndrome coronavirus (SARS-CoV) 6W2A VDJ
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-
SHOW
Replicase polyprotein 1a P0C6U8 (R1A_SARS) Severe acute respiratory syndrome coronavirus (SARS-CoV) 6W2A QYS
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SHOW