Chemical Components in the PDB

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BK4 : Summary

Code

BK4

One-letter code

X

Molecule name

3-(6-methoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(6-methoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits 1.7.2 3-(6-methoxynaphthalen-2-yl)-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-4-amine

Formula

C19 H19 N5 O

Formal charge

0

Molecular weight

333.387 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(c2c(nc1)n(nc2c4cc3ccc(OC)cc3cc4)C(C)C)N
SMILES CACTVS 3.370 COc1ccc2cc(ccc2c1)c3nn(C(C)C)c4ncnc(N)c34
SMILES OpenEye OEToolkits 1.7.2 CC(C)n1c2c(c(n1)c3ccc4cc(ccc4c3)OC)c(ncn2)N
Canonical SMILES CACTVS 3.370 COc1ccc2cc(ccc2c1)c3nn(C(C)C)c4ncnc(N)c34
Canonical SMILES OpenEye OEToolkits 1.7.2 CC(C)n1c2c(c(n1)c3ccc4cc(ccc4c3)OC)c(ncn2)N

IUPAC InChI

InChI=1S/C19H19N5O/c1-11(2)24-19-16(18(20)21-10-22-19)17(23-24)14-5-4-13-9-15(25-3)7-6-12(13)8-14/h4-11H,1-3H3,(H2,20,21,22)

IUPAC InChI key

YTSDNPLOCDVGNB-UHFFFAOYSA-N
BK4

wwPDB Information

Atom count

44 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-27

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned