RC8

(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol

Created:	2008-06-10
Last modified:	2011-06-04

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2 entries where RC8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	61
Chiral Atom Count	1
Bond Count	64
Aromatic Bond Count	23

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Chemical Component Summary
Name	(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
Systematic Name (OpenEye OEToolkits)	(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol
Formula	C₂₄ H₂₉ N₇ O
Molecular Weight	431.533
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1c(c2ncn(c2nc1NC(CC)CO)C(C)C)NCc4ccc(c3ncccc3)cc4
SMILES	CACTVS	3.341	CC[CH](CO)Nc1nc(NCc2ccc(cc2)c3ccccn3)c4ncn(C(C)C)c4n1
SMILES	OpenEye OEToolkits	1.5.0	CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)c4ccccn4
Canonical SMILES	CACTVS	3.341	CC[C@H](CO)Nc1nc(NCc2ccc(cc2)c3ccccn3)c4ncn(C(C)C)c4n1
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)c4ccccn4
InChI	InChI	1.03	InChI=1S/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m1/s1
InChIKey	InChI	1.03	HOCBJBNQIQQQGT-LJQANCHMSA-N

Drug Info: DrugBank

DrugBank ID	DB08463
Name	(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
Groups	experimental
Synonyms	(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Cyclin-dependent kinase 2	MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIR...	unknown
Cyclin-A2	MLGNSAPGPATREAGSALLALQQTALQEDQENINPEKAAPVQQPRTRAAL...	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