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Summary Geometry Related PDB entries

BK6

Summary

Name:	3-(6-methoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Synonyms:	RM-1-130
Formula:	C22 H24 N6 O
Formal charge:	0
Formula weight:	388.466 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(6-methoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits	1.7.2	3-(6-methoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(c2c(nc1)n(nc2c4cc3ccc(OC)cc3cc4)CC5CCNCC5)N
InChI	InChI	1.03	InChI=1S/C22H24N6O/c1-29-18-5-4-15-10-17(3-2-16(15)11-18)20-19-21(23)25-13-26-22(19)28(27-20)12-14-6-8-24-9-7-14/h2-5,10-11,13-14,24H,6-9,12H2,1H3,(H2,23,25,26)
InChIKey	InChI	1.03	MBHHJCMRPHUOAD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1ccc2cc(ccc2c1)c3nn(CC4CCNCC4)c5ncnc(N)c35
SMILES	CACTVS	3.370	COc1ccc2cc(ccc2c1)c3nn(CC4CCNCC4)c5ncnc(N)c35
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	COc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCNCC5)N
SMILES	OpenEye OEToolkits	1.7.2	COc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCNCC5)N

222624

數據於2024-07-17公開中

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