Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

J7L : Summary

Code

J7L

One-letter code

X

Molecule name

3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]-~{N}-methyl-benzamide

Systematic names

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

Formula

C15 H15 Cl N6 O

Formal charge

0

Molecular weight

330.772 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNC(=O)c1cccc(Cn2cnc3c(NC)nc(Cl)nc23)c1
SMILES OpenEye OEToolkits 2.0.7 CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)C(=O)NC
Canonical SMILES CACTVS 3.385 CNC(=O)c1cccc(Cn2cnc3c(NC)nc(Cl)nc23)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)C(=O)NC

IUPAC InChI

InChI=1S/C15H15ClN6O/c1-17-12-11-13(21-15(16)20-12)22(8-19-11)7-9-4-3-5-10(6-9)14(23)18-2/h3-6,8H,7H2,1-2H3,(H,18,23)(H,17,20,21)

IUPAC InChI key

CRLYUORNSDIKQL-UHFFFAOYSA-N
J7L

wwPDB Information

Atom count

38 (23 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