Chemical Components in the PDB

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BK3 : Summary

Code

BK3

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(naphthalen-1-ylmethyl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits 1.7.0 3-(naphthalen-1-ylmethyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

Formula

C22 H24 N6

Formal charge

0

Molecular weight

372.466 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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)

IUPAC InChI key

MMRLNUFECMEMSQ-UHFFFAOYSA-N
BK3

wwPDB Information

Atom count

52 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-05-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned