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Summary Geometry Related PDB entries

BK5

Summary

Name:	3-(6-ethoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Synonyms:	RM-1-89
Formula:	C20 H21 N5 O
Formal charge:	0
Formula weight:	347.414 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(6-ethoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits	1.7.2	3-(6-ethoxynaphthalen-2-yl)-1-propan-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)C(C)C)N
InChI	InChI	1.03	InChI=1S/C20H21N5O/c1-4-26-16-8-7-13-9-15(6-5-14(13)10-16)18-17-19(21)22-11-23-20(17)25(24-18)12(2)3/h5-12H,4H2,1-3H3,(H2,21,22,23)
InChIKey	InChI	1.03	MJOCJDMQRCJQJF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCOc1ccc2cc(ccc2c1)c3nn(C(C)C)c4ncnc(N)c34
SMILES	CACTVS	3.370	CCOc1ccc2cc(ccc2c1)c3nn(C(C)C)c4ncnc(N)c34
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CCOc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)C(C)C)N
SMILES	OpenEye OEToolkits	1.7.2	CCOc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)C(C)C)N

222415

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