Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

J9B : Summary

Code

J9B

One-letter code

X

Molecule name

2-chloranyl-9-[(3-chlorophenyl)methyl]-~{N}-methyl-purin-6-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-chloranyl-9-[(3-chlorophenyl)methyl]-~{N}-methyl-purin-6-amine

Formula

C13 H11 Cl2 N5

Formal charge

0

Molecular weight

308.166 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNc1nc(Cl)nc2n(Cc3cccc(Cl)c3)cnc12
SMILES OpenEye OEToolkits 2.0.7 CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)Cl
Canonical SMILES CACTVS 3.385 CNc1nc(Cl)nc2n(Cc3cccc(Cl)c3)cnc12
Canonical SMILES OpenEye OEToolkits 2.0.7 CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)Cl

IUPAC InChI

InChI=1S/C13H11Cl2N5/c1-16-11-10-12(19-13(15)18-11)20(7-17-10)6-8-3-2-4-9(14)5-8/h2-5,7H,6H2,1H3,(H,16,18,19)

IUPAC InChI key

HBDBUHLHHMNOIL-UHFFFAOYSA-N
J9B

wwPDB Information

Atom count

31 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-07

Last modified at

2023-12-01

Status

Released

Obsoleted

Not Assigned