COVPDB

Ligand

Ligand Name: (S)-2-(3-((R)-1-(4-BROMOPHENYL)ETHYL)UREIDO)-N-((S)-1-((S)-5-GUANIDINO-1-OXO-1-(THIAZOL-2-YL)PENTAN-2-YLAMINO)-3-METHYL-1-OXOBUTAN-2-YL)-5-UREIDOPENTANAMIDE
Ligand Type: non-polymer
Ligand ID: COVPDB173	PubChem: 16098914
Synonym(s): alpha-ketothiazole analogue 36 chembl273653 gtpl6549 bdbm12976 q27074401 (2s)-2-({[(1r)-1-(4-bromophenyl)ethyl]carbamoyl}amino)-n-[(1s)-1-{[(2s)-5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl}-2-methylpropyl]-5-(carbamoylamino)pentanamide (2s)-2-[[(1r)-1-(4-bromophenyl)ethyl]carbamoylamino]-5-(carbamoylamino)-n-[(2s)-1-[[(2s)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide show 6 synonym(s)
DrugBank: -	ChEMBL: CHEMBL273653
Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1
Standard InChI: InChI=1S/C29H43BrN10O5S/c1-16(2)22(25(43)38-20(6-4-12-35-27(31)32)23(41)26-34-14-15-46-26)40-24(42)21(7-5-13-36-28(33)44)39-29(45)37-17(3)18-8-10-19(30)11-9-18/h8-11,14-17,20-22H,4-7,12-13H2,1-3H3,(H,38,43)(H,40,42)(H4,31,32,35)(H3,33,36,44)(H2,37,39,45)/t17-,20+,21+,22+/m1/s1
Molecular Formula: C29H43BrN10O5S	Mol. Weight: 722.2322	logP: 1.85467
HBD: 9	HBA: 8
#Rotatable Bonds: 18	TPSA: 246.31