BK3

3-(naphthalen-1-ylmethyl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Created:	2010-05-10
Last modified:	2011-06-04

Find Related PDB Entry
2 entries where BK3 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	0
Bond Count	56
Aromatic Bond Count	21

2D diagram of BK3

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	3-(naphthalen-1-ylmethyl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Systematic Name (OpenEye OEToolkits)	3-(naphthalen-1-ylmethyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
Formula	C₂₂ H₂₄ N₆
Molecular Weight	372.466
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(c2c(nc1)n(nc2Cc4c3ccccc3ccc4)CC5CCNCC5)N
SMILES	CACTVS	3.370	Nc1ncnc2n(CC3CCNCC3)nc(Cc4cccc5ccccc45)c12
SMILES	OpenEye OEToolkits	1.7.0	c1ccc2c(c1)cccc2Cc3c4c(ncnc4n(n3)CC5CCNCC5)N
Canonical SMILES	CACTVS	3.370	Nc1ncnc2n(CC3CCNCC3)nc(Cc4cccc5ccccc45)c12
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1ccc2c(c1)cccc2Cc3c4c(ncnc4n(n3)CC5CCNCC5)N
InChI	InChI	1.03	InChI=1S/C22H24N6/c23-21-20-19(12-17-6-3-5-16-4-1-2-7-18(16)17)27-28(22(20)26-14-25-21)13-15-8-10-24-11-9-15/h1-7,14-15,24H,8-13H2,(H2,23,25,26)
InChIKey	InChI	1.03	MMRLNUFECMEMSQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	46398830
ChEMBL	CHEMBL1231372

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.