Chemical Components in the PDB

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AEK : Summary

Code

AEK

One-letter code

X

Molecule name

4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
OpenEye OEToolkits 1.7.2 4-[2-(cyclopentylmethylamino)ethyl]-2-(methylamino)-3,7-dihydroimidazo[4,5-g]quinazolin-8-one

Formula

C18 H24 N6 O

Formal charge

0

Molecular weight

340.423 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c3cc1nc(NC)nc1c(c3N=CN2)CCNCC4CCCC4
SMILES CACTVS 3.370 CNc1[nH]c2c(CCNCC3CCCC3)c4N=CNC(=O)c4cc2n1
SMILES OpenEye OEToolkits 1.7.2 CNc1[nH]c2c(n1)cc3c(c2CCNCC4CCCC4)N=CNC3=O
Canonical SMILES CACTVS 3.370 CNc1[nH]c2c(CCNCC3CCCC3)c4N=CNC(=O)c4cc2n1
Canonical SMILES OpenEye OEToolkits 1.7.2 CNc1[nH]c2c(n1)cc3c(c2CCNCC4CCCC4)N=CNC3=O

IUPAC InChI

InChI=1S/C18H24N6O/c1-19-18-23-14-8-13-15(21-10-22-17(13)25)12(16(14)24-18)6-7-20-9-11-4-2-3-5-11/h8,10-11,20H,2-7,9H2,1H3,(H2,19,23,24)(H,21,22,25)

IUPAC InChI key

IEHXPXUWCFKZTR-UHFFFAOYSA-N
AEK

wwPDB Information

Atom count

49 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-12

Last modified at

2012-06-22

Status

Released

Obsoleted

Not Assigned