Chemical Components in the PDB

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JJM : Summary

Code

JJM

One-letter code

X

Molecule name

1-methyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-methyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits 2.0.6 1-methyl-~{N}-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

Formula

C13 H13 N5

Formal charge

0

Molecular weight

239.276 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c32c(Nc1cccc(C)c1)ncnc2n(nc3)C
SMILES CACTVS 3.385 Cn1ncc2c(Nc3cccc(C)c3)ncnc12
SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1)Nc2c3cnn(c3ncn2)C
Canonical SMILES CACTVS 3.385 Cn1ncc2c(Nc3cccc(C)c3)ncnc12
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1)Nc2c3cnn(c3ncn2)C

IUPAC InChI

InChI=1S/C13H13N5/c1-9-4-3-5-10(6-9)17-12-11-7-16-18(2)13(11)15-8-14-12/h3-8H,1-2H3,(H,14,15,17)

IUPAC InChI key

MLUHWTUFJZKUST-UHFFFAOYSA-N
JJM

wwPDB Information

Atom count

31 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-11

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned