6LD

Sacubitrilat

Created:	2016-04-29
Last modified:	2021-03-01

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1 entries where 6LD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	2
Bond Count	54
Aromatic Bond Count	12

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Chemical Component Summary
Name	Sacubitrilat
Synonyms	LBQ657
Systematic Name (OpenEye OEToolkits)	(2~{R},4~{S})-2-methyl-4-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]-5-(4-phenylphenyl)pentanoic acid
Formula	C₂₂ H₂₅ N O₅
Molecular Weight	383.438
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ccc(CC(NC(CCC(=O)O)=O)CC(C)C(O)=O)cc1)c2ccccc2
SMILES	CACTVS	3.385	C[CH](C[CH](Cc1ccc(cc1)c2ccccc2)NC(=O)CCC(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	2.0.4	CC(CC(Cc1ccc(cc1)c2ccccc2)NC(=O)CCC(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.385	C[C@H](C[C@@H](Cc1ccc(cc1)c2ccccc2)NC(=O)CCC(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.4	C[C@H](C[C@@H](Cc1ccc(cc1)c2ccccc2)NC(=O)CCC(=O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,19+/m1/s1
InChIKey	InChI	1.03	DOBNVUFHFMVMDB-BEFAXECRSA-N

Drug Info: DrugBank

DrugBank ID	DB14127
Name	Sacubitrilat
Groups	experimental
Description	A metabolite of LCZ696 with neprilysin inhibitory activity.
Synonyms	Sacubitrilat
Categories	Acids, Acyclic Amino Acids Amino Acids, Peptides, and Proteins Benzene Derivatives Butyrates Neprilysin Inhibitor Neprilysin Inhibitors
CAS number	149709-44-4

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Neprilysin	MGKSESQMDITDINTPKPKKKQRWTPLEISLSVLVLLLTIIAVTMIALYA...	unknown	inhibitor

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682