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Summary Geometry Related PDB entries

Y2H

Summary

Name:	4-[(7-benzyl-9-methyl-8-oxo-8,9-dihydro-7H-purin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide
Formula:	C26 H29 N7 O2
Formal charge:	0
Formula weight:	471.554 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(7-benzyl-9-methyl-8-oxo-8,9-dihydro-7H-purin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide
OpenEye OEToolkits	2.0.7	4-[[9-methyl-8-oxidanylidene-7-(phenylmethyl)purin-2-yl]amino]-~{N}-(1-methylpiperidin-4-yl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN1CCC(NC(=O)c2ccc(Nc3nc4N(C)C(=O)N(Cc5ccccc5)c4cn3)cc2)CC1
InChI	InChI	1.06	InChI=1S/C26H29N7O2/c1-31-14-12-21(13-15-31)28-24(34)19-8-10-20(11-9-19)29-25-27-16-22-23(30-25)32(2)26(35)33(22)17-18-6-4-3-5-7-18/h3-11,16,21H,12-15,17H2,1-2H3,(H,28,34)(H,27,29,30)
InChIKey	InChI	1.06	UGLOBKNDLOPVQW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCC(CC1)NC(=O)c2ccc(Nc3ncc4N(Cc5ccccc5)C(=O)N(C)c4n3)cc2
SMILES	CACTVS	3.385	CN1CCC(CC1)NC(=O)c2ccc(Nc3ncc4N(Cc5ccccc5)C(=O)N(C)c4n3)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCC(CC1)NC(=O)c2ccc(cc2)Nc3ncc4c(n3)N(C(=O)N4Cc5ccccc5)C
SMILES	OpenEye OEToolkits	2.0.7	CN1CCC(CC1)NC(=O)c2ccc(cc2)Nc3ncc4c(n3)N(C(=O)N4Cc5ccccc5)C

251801

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