Chemical Components in the PDB

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0EX : Summary

Code

0EX

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 6-amino-4-[2-(benzylamino)ethyl]-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
OpenEye OEToolkits 1.7.6 6-azanyl-2-(2-phenylethylamino)-4-[2-[(phenylmethyl)amino]ethyl]-1,7-dihydroimidazo[4,5-g]quinazolin-8-one

Formula

C26 H27 N7 O

Formal charge

0

Molecular weight

453.539 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c3cc1nc(nc1c(c3N=C(N)N2)CCNCc4ccccc4)NCCc5ccccc5
SMILES CACTVS 3.370 NC1=Nc2c(CCNCc3ccccc3)c4nc(NCCc5ccccc5)[nH]c4cc2C(=O)N1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCNc2[nH]c3cc4c(c(c3n2)CCNCc5ccccc5)N=C(NC4=O)N
Canonical SMILES CACTVS 3.370 NC1=Nc2c(CCNCc3ccccc3)c4nc(NCCc5ccccc5)[nH]c4cc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCNc2[nH]c3cc4c(c(c3n2)CCNCc5ccccc5)N=C(NC4=O)N

IUPAC InChI

InChI=1S/C26H27N7O/c27-25-31-22-19(12-13-28-16-18-9-5-2-6-10-18)23-21(15-20(22)24(34)33-25)30-26(32-23)29-14-11-17-7-3-1-4-8-17/h1-10,15,28H,11-14,16H2,(H2,29,30,32)(H3,27,31,33,34)

IUPAC InChI key

YCQZLEKKVPSANH-UHFFFAOYSA-N
0EX

wwPDB Information

Atom count

61 (34 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