PNU

6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)-PYRIMIDIN-4-YLAMINE

Created:	2001-05-22
Last modified:	2011-06-04

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2 entries where PNU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	1
Bond Count	33
Aromatic Bond Count	16

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Chemical Component Summary
Name	6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)-PYRIMIDIN-4-YLAMINE
Systematic Name (OpenEye OEToolkits)	6-chloro-2-[(1S)-1-furo[3,2-d]pyridin-5-ylethyl]sulfanyl-pyrimidin-4-amine
Formula	C₁₃ H₁₁ Cl N₄ O S
Molecular Weight	306.771
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1nc(nc(N)c1)SC(c2ncc3occc3c2)C
SMILES	CACTVS	3.341	C[CH](Sc1nc(N)cc(Cl)n1)c2cc3ccoc3cn2
SMILES	OpenEye OEToolkits	1.5.0	CC(c1cc2ccoc2cn1)Sc3nc(cc(n3)Cl)N
Canonical SMILES	CACTVS	3.341	C[C@H](Sc1nc(N)cc(Cl)n1)c2cc3ccoc3cn2
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@@H](c1cc2ccoc2cn1)Sc3nc(cc(n3)Cl)N
InChI	InChI	1.03	InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m0/s1
InChIKey	InChI	1.03	ATCRIOJPQXDFNY-ZETCQYMHSA-N

Drug Info: DrugBank

DrugBank ID	DB08414
Name	PNU-142721
Groups	experimental
Synonyms	PNU-142721
CAS number	185220-03-5

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Gag-Pol polyprotein	MGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGL...	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