COVPDB

Ligand

Ligand Name: (3S)-3-{[(5S,10aS)-2-[(2S)-4-carboxy-2-(2-phenylacetamido)butyl]-1,3-dioxo-1H,2H,3H,5H,7H,8H,9H,10H,10aH-[1,2,4]triazolo[1,2-a]cinnolin-5-yl]formamido}-5-(2,6-dichlorobenzoyloxy)-4-oxopentanoic acid
Ligand Type: non-polymer
Ligand ID: COVPDB538	PubChem: -
Synonym(s): -
DrugBank: -	ChEMBL: -
Canonical SMILES: OC(=O)CC[C@@H](Cn1c(=O)n2[C@H]3CCCCC3=C[C@@H](C(=O)N[C@@H](CC(O)=O)C(=O)COC(=O)c3c(Cl)cccc3Cl)n2c1=O)NC(=O)Cc1ccccc1
Standard InChI: InChI=1S/C36H37Cl2N5O11/c37-23-10-6-11-24(38)32(23)34(51)54-19-28(44)25(17-31(48)49)40-33(50)27-16-21-9-4-5-12-26(21)42-35(52)41(36(53)43(27)42)18-22(13-14-30(46)47)39-29(45)15-20-7-2-1-3-8-20/h1-3,6-8,10-11,16,22,25-27H,4-5,9,12-15,17-19H2,(H,39,45)(H,40,50)(H,46,47)(H,48,49)/t22-,25-,26-,27-/m0/s1
Molecular Formula: C36H37Cl2N5O11	Mol. Weight: 785.18665	logP: 2.6924
HBD: 4	HBA: 12
#Rotatable Bonds: 16	TPSA: 225.1