Chemical Components in the PDB

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AAQ : Summary

Code

AAQ

One-letter code

X

Molecule name

6-amino-4-[2-(benzylamino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

Systematic names

ProgramVersionName
ACDLabs 10.04 6-amino-4-[2-(benzylamino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
OpenEye OEToolkits 1.5.0 6-amino-2-methylamino-4-[2-(phenylmethylamino)ethyl]-1,7-dihydroimidazo[5,4-g]quinazolin-8-one

Formula

C19 H21 N7 O

Formal charge

0

Molecular weight

363.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c3c(N=C(N1)N)c(c2nc(NC)nc2c3)CCNCc4ccccc4
SMILES CACTVS 3.341 CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNCc4ccccc4)c2n1)N
SMILES OpenEye OEToolkits 1.5.0 CNc1[nH]c2cc3c(c(c2n1)CCNCc4ccccc4)N=C(NC3=O)N
Canonical SMILES CACTVS 3.341 CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNCc4ccccc4)c2n1)N
Canonical SMILES OpenEye OEToolkits 1.5.0 CNc1[nH]c2cc3c(c(c2n1)CCNCc4ccccc4)N=C(NC3=O)N

IUPAC InChI

InChI=1S/C19H21N7O/c1-21-19-23-14-9-13-15(24-18(20)26-17(13)27)12(16(14)25-19)7-8-22-10-11-5-3-2-4-6-11/h2-6,9,22H,7-8,10H2,1H3,(H2,21,23,25)(H3,20,24,26,27)

IUPAC InChI key

OCMHTFVKOKFMET-UHFFFAOYSA-N
AAQ

wwPDB Information

Atom count

48 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-02-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned