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Summary Geometry Related PDB entries

2E8

Summary

Name:	3-(6-ethoxynaphthalen-2-yl)-1-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C24 H28 N6 O
Formal charge:	0
Formula weight:	416.519 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(6-ethoxynaphthalen-2-yl)-1-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits	1.7.6	3-(6-ethoxynaphthalen-2-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(c2c(nc1)n(nc2c4cc3ccc(OCC)cc3cc4)CC5CCN(C)CC5)N
InChI	InChI	1.03	InChI=1S/C24H28N6O/c1-3-31-20-7-6-17-12-19(5-4-18(17)13-20)22-21-23(25)26-15-27-24(21)30(28-22)14-16-8-10-29(2)11-9-16/h4-7,12-13,15-16H,3,8-11,14H2,1-2H3,(H2,25,26,27)
InChIKey	InChI	1.03	KONPIFGGWNMOKY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ccc2cc(ccc2c1)c3nn(CC4CCN(C)CC4)c5ncnc(N)c35
SMILES	CACTVS	3.385	CCOc1ccc2cc(ccc2c1)c3nn(CC4CCN(C)CC4)c5ncnc(N)c35
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCOc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCN(CC5)C)N
SMILES	OpenEye OEToolkits	1.7.6	CCOc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCN(CC5)C)N

222415

数据于2024-07-10公开中

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