AP9

(2S)-2-({6-[(3-AMINO-5-CHLOROPHENYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)-3-METHYLBUTAN-1-OL

Created:	2005-12-19
Last modified:	2020-06-05

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1 entries where AP9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	1
Bond Count	56
Aromatic Bond Count	16

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Chemical Component Summary
Name	(2S)-2-({6-[(3-AMINO-5-CHLOROPHENYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)-3-METHYLBUTAN-1-OL
Synonyms	AMINOPURVALANOL
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[6-[(3-amino-5-chloro-phenyl)amino]-9-propan-2-yl-purin-2-yl]amino]-3-methyl-butan-1-ol
Formula	C₁₉ H₂₆ Cl N₇ O
Molecular Weight	403.909
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1cc(N)cc(c1)Nc3nc(nc2c3ncn2C(C)C)NC(C(C)C)CO
SMILES	CACTVS	3.341	CC(C)[CH](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c3ncn(C(C)C)c3n1
SMILES	OpenEye OEToolkits	1.5.0	CC(C)C(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3cc(cc(c3)Cl)N
Canonical SMILES	CACTVS	3.341	CC(C)[C@@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c3ncn(C(C)C)c3n1
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)[C@@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3cc(cc(c3)Cl)N
InChI	InChI	1.03	InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)/t15-/m1/s1
InChIKey	InChI	1.03	RAMROQQYRRQPDL-OAHLLOKOSA-N

Drug Info: DrugBank

DrugBank ID	DB07379
Name	(2S)-2-({6-[(3-Amino-5-chlorophenyl)amino]-9-isopropyl-9H-purin-2-yl}amino)-3-methyl-1-butanol
Groups	experimental
Synonyms	(2S)-2-({6-[(3-Amino-5-chlorophenyl)amino]-9-isopropyl-9H-purin-2-yl}amino)-3-methyl-1-butanol

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Cyclin-dependent kinase 6	MEKDGLCRADQQYECVAEIGEGAYGKVFKARDLKNGGRFVALKRVRVQTG...	unknown
Cyclin homolog	MADSPNRLNRAKIDSTTMKDPRVLNNLKLRELLLPKFTSLWEIQTEVTVD...	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