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

2D diagram of 6LD

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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

Related Resource References

Resource Name	Reference
Pharos	CHEMBL417007
PubChem	10430040
ChEMBL	CHEMBL417007

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.