Chemical Components in the PDB

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CKR : Summary

Code

CKR

One-letter code

X

Molecule name

6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

Synonyms

6-Amino-2-[(2-morpholin-4-ylethyl)amino]-8-oxo-7,8-dihydro-1H-imidazo[4,5-G]quinazolin

Systematic names

ProgramVersionName
ACDLabs 10.04 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
OpenEye OEToolkits 1.5.0 6-amino-2-(2-morpholin-4-ylethylamino)-3,7-dihydroimidazo[4,5-g]quinazolin-8-one

Formula

C15 H19 N7 O2

Formal charge

0

Molecular weight

329.357 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2NC(=Nc1cc3nc(nc3cc12)NCCN4CCOCC4)N
SMILES CACTVS 3.341 NC1=Nc2cc3[nH]c(NCCN4CCOCC4)nc3cc2C(=O)N1
SMILES OpenEye OEToolkits 1.5.0 c1c2c(cc3c1nc([nH]3)NCCN4CCOCC4)N=C(NC2=O)N
Canonical SMILES CACTVS 3.341 NC1=Nc2cc3[nH]c(NCCN4CCOCC4)nc3cc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c2c(cc3c1nc([nH]3)NCCN4CCOCC4)N=C(NC2=O)N

IUPAC InChI

InChI=1S/C15H19N7O2/c16-14-18-10-8-12-11(7-9(10)13(23)21-14)19-15(20-12)17-1-2-22-3-5-24-6-4-22/h7-8H,1-6H2,(H2,17,19,20)(H3,16,18,21,23)

IUPAC InChI key

JUHXOBNFTFUPKQ-UHFFFAOYSA-N
CKR

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-30

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned