Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

C09 : Summary

Code

C09

One-letter code

X

Molecule name

2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-4-amine
OpenEye OEToolkits 1.7.6 2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-4-amine

Formula

C13 H14 N4 O

Formal charge

0

Molecular weight

242.276 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n3c1ccccc1c2c(nc(n2)COCC)c3N
SMILES CACTVS 3.370 CCOCc1[nH]c2c3ccccc3nc(N)c2n1
SMILES OpenEye OEToolkits 1.7.6 CCOCc1[nH]c2c3ccccc3nc(c2n1)N
Canonical SMILES CACTVS 3.370 CCOCc1[nH]c2c3ccccc3nc(N)c2n1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCOCc1[nH]c2c3ccccc3nc(c2n1)N

IUPAC InChI

InChI=1S/C13H14N4O/c1-2-18-7-10-16-11-8-5-3-4-6-9(8)15-13(14)12(11)17-10/h3-6H,2,7H2,1H3,(H2,14,15)(H,16,17)

IUPAC InChI key

DEVCLHVFELRPIU-UHFFFAOYSA-N
C09

wwPDB Information

Atom count

32 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-22

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned