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UW9

Summary

Name:	1-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-(6-ethoxynaphthalen-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C24 H30 N6 O
Formal charge:	0
Formula weight:	418.535 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(c2c(nc1)n(nc2c4cc3ccc(OCC)cc3cc4)CC(N(C)C)C(C)C)N
InChI	InChI	1.03	InChI=1S/C24H30N6O/c1-6-31-19-10-9-16-11-18(8-7-17(16)12-19)22-21-23(25)26-14-27-24(21)30(28-22)13-20(15(2)3)29(4)5/h7-12,14-15,20H,6,13H2,1-5H3,(H2,25,26,27)/t20-/m1/s1
InChIKey	InChI	1.03	UPGKXNICLSVZDA-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.370	CCOc1ccc2cc(ccc2c1)c3nn(C[C@H](C(C)C)N(C)C)c4ncnc(N)c34
SMILES	CACTVS	3.370	CCOc1ccc2cc(ccc2c1)c3nn(C[CH](C(C)C)N(C)C)c4ncnc(N)c34
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCOc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)C[C@H](C(C)C)N(C)C)N
SMILES	OpenEye OEToolkits	1.7.6	CCOc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC(C(C)C)N(C)C)N

223532

PDB entries from 2024-08-07

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