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Summary Geometry Related PDB entries

AU5

Summary

Name:	9-CYCLOPENTYL-2-[[2-METHOXY-4-[(1-METHYLPIPERIDIN-4-YL)OXY]-PHENYL]AMINO]-7-METHYL-7,9-DIHYDRO-8H-PURIN-8-ONE
Formula:	C24 H32 N6 O3
Formal charge:	0
Formula weight:	452.549 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	1.7.6	9-cyclopentyl-2-[[2-methoxy-4-(1-methylpiperidin-4-yl)oxy-phenyl]amino]-7-methyl-purin-8-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C24H32N6O3/c1-28-12-10-17(11-13-28)33-18-8-9-19(21(14-18)32-3)26-23-25-15-20-22(27-23)30(24(31)29(20)2)16-6-4-5-7-16/h8-9,14-17H,4-7,10-13H2,1-3H3,(H,25,26,27)
InChIKey	InChI	1.03	YUKWVHPTFRQHMF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(OC2CCN(C)CC2)ccc1Nc3ncc4N(C)C(=O)N(C5CCCC5)c4n3
SMILES	CACTVS	3.385	COc1cc(OC2CCN(C)CC2)ccc1Nc3ncc4N(C)C(=O)N(C5CCCC5)c4n3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CN1CCC(CC1)Oc2ccc(c(c2)OC)Nc3ncc4c(n3)N(C(=O)N4C)C5CCCC5
SMILES	OpenEye OEToolkits	1.7.6	CN1CCC(CC1)Oc2ccc(c(c2)OC)Nc3ncc4c(n3)N(C(=O)N4C)C5CCCC5

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