Chemical Components in the PDB

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0WX : Summary

Code

0WX

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-{[2-(morpholin-4-yl)ethyl]amino}-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
OpenEye OEToolkits 1.7.6 4-[2-(cyclohexylmethylamino)ethyl]-2-(2-morpholin-4-ylethylamino)-3,7-dihydroimidazo[4,5-g]quinazolin-8-one

Formula

C24 H35 N7 O2

Formal charge

0

Molecular weight

453.58 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c3cc5nc(NCCN1CCOCC1)nc5c(c3N=CN2)CCNCC4CCCCC4
SMILES CACTVS 3.370 O=C1NC=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCCN5CCOCC5)nc4cc12
SMILES OpenEye OEToolkits 1.7.6 c1c2c(c(c3c1nc([nH]3)NCCN4CCOCC4)CCNCC5CCCCC5)N=CNC2=O
Canonical SMILES CACTVS 3.370 O=C1NC=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCCN5CCOCC5)nc4cc12
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c2c(c(c3c1nc([nH]3)NCCN4CCOCC4)CCNCC5CCCCC5)N=CNC2=O

IUPAC InChI

InChI=1S/C24H35N7O2/c32-23-19-14-20-22(30-24(29-20)26-8-9-31-10-12-33-13-11-31)18(21(19)27-16-28-23)6-7-25-15-17-4-2-1-3-5-17/h14,16-17,25H,1-13,15H2,(H2,26,29,30)(H,27,28,32)

IUPAC InChI key

OAKOZMGOTCCZPS-UHFFFAOYSA-N
0WX

wwPDB Information

Atom count

68 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-10

Last modified at

2013-08-30

Status

Released

Obsoleted

Not Assigned