LY3

2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-4-(2H-TETRAZOL-5-YL)-BUTYRIC ACID

Created:	2001-08-24
Last modified:	2021-03-01

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1 entries where LY3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	1
Bond Count	57
Aromatic Bond Count	21

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Chemical Component Summary
Name	2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-4-(2H-TETRAZOL-5-YL)-BUTYRIC ACID
Synonyms	LY341770
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[5,4-d]pyrimidin-5-yl)ethyl]phenyl]carbonylamino]-4-(2H-1,2,3,4-tetrazol-5-yl)butanoic acid
Formula	C₂₀ H₂₁ N₉ O₄
Molecular Weight	451.439
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(NC(=O)c1ccc(cc1)CCc2cnc3N=C(NC(=O)c23)N)CCc4nnnn4
SMILES	CACTVS	3.341	NC1=Nc2[nH]cc(CCc3ccc(cc3)C(=O)N[CH](CCc4n[nH]nn4)C(O)=O)c2C(=O)N1
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1CCc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)NC(CCc4n[nH]nn4)C(=O)O
Canonical SMILES	CACTVS	3.341	NC1=Nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCc4n[nH]nn4)C(O)=O)c2C(=O)N1
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1CCc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)N[C@@H](CCc4n[nH]nn4)C(=O)O
InChI	InChI	1.03	InChI=1S/C20H21N9O4/c21-20-24-16-15(18(31)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(30)23-13(19(32)33)7-8-14-26-28-29-27-14/h1-2,4-5,9,13H,3,6-8H2,(H,23,30)(H,32,33)(H,26,27,28,29)(H4,21,22,24,25,31)/t13-/m0/s1
InChIKey	InChI	1.03	MXAFDBCLWLMXSI-ZDUSSCGKSA-N

Drug Info: DrugBank

DrugBank ID	DB03038
Name	LY341770
Groups	experimental
Synonyms	LY341770

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Thymidylate synthase	MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRC...	unknown

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