Chemical Components in the PDB

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IEB : Summary

Code

IEB

One-letter code

X

Molecule name

2,9-dimethyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]-9H-purine

Systematic names

ProgramVersionName
ACDLabs 12.01 2,9-dimethyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]-9H-purine
OpenEye OEToolkits 2.0.7 2,9-dimethyl-6-[(1-methyl-4-phenyl-imidazol-2-yl)methoxy]purine

Formula

C18 H18 N6 O

Formal charge

0

Molecular weight

334.375 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cn1cc(nc1COc1nc(C)nc2c1ncn2C)c1ccccc1
SMILES CACTVS 3.385 Cn1cc(nc1COc2nc(C)nc3n(C)cnc23)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 Cc1nc2c(c(n1)OCc3nc(cn3C)c4ccccc4)ncn2C
Canonical SMILES CACTVS 3.385 Cn1cc(nc1COc2nc(C)nc3n(C)cnc23)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1nc2c(c(n1)OCc3nc(cn3C)c4ccccc4)ncn2C

IUPAC InChI

InChI=1S/C18H18N6O/c1-12-20-17-16(19-11-24(17)3)18(21-12)25-10-15-22-14(9-23(15)2)13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3

IUPAC InChI key

FGJNVAWVKKSKHE-UHFFFAOYSA-N
IEB

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-25

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned