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Summary Geometry Related PDB entries

UWA

Summary

Name:	3-(7-ethoxynaphthalen-2-yl)-1-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C21 H23 N5 O
Formal charge:	0
Formula weight:	361.44 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(7-ethoxynaphthalen-2-yl)-1-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits	1.9.2	3-(7-ethoxynaphthalen-2-yl)-1-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(c2c(nc1)n(nc2c4cc3cc(OCC)ccc3cc4)CC(C)C)N
InChI	InChI	1.03	InChI=1S/C21H23N5O/c1-4-27-17-8-7-14-5-6-15(9-16(14)10-17)19-18-20(22)23-12-24-21(18)26(25-19)11-13(2)3/h5-10,12-13H,4,11H2,1-3H3,(H2,22,23,24)
InChIKey	InChI	1.03	AEVLTZJWDLNUCI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ccc2ccc(cc2c1)c3nn(CC(C)C)c4ncnc(N)c34
SMILES	CACTVS	3.385	CCOc1ccc2ccc(cc2c1)c3nn(CC(C)C)c4ncnc(N)c34
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCOc1ccc2ccc(cc2c1)c3c4c(ncnc4n(n3)CC(C)C)N
SMILES	OpenEye OEToolkits	1.9.2	CCOc1ccc2ccc(cc2c1)c3c4c(ncnc4n(n3)CC(C)C)N

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