Chemical Components in the PDB

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NEZ : Summary

Code

NEZ

One-letter code

X

Molecule name

6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 6-amino-4-[2-(4-methylphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
OpenEye OEToolkits 1.5.0 6-amino-4-[2-(4-methylphenyl)ethyl]-1,7-dihydropyrimido[6,5-f]benzimidazol-8-one

Formula

C18 H17 N5 O

Formal charge

0

Molecular weight

319.36 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC(=Nc3c1cc2c(ncn2)c3CCc4ccc(cc4)C)N
SMILES CACTVS 3.341 Cc1ccc(CCc2c3nc[nH]c3cc4C(=O)NC(=Nc24)N)cc1
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)CCc2c3c(cc4c2N=C(NC4=O)N)[nH]cn3
Canonical SMILES CACTVS 3.341 Cc1ccc(CCc2c3nc[nH]c3cc4C(=O)NC(=Nc24)N)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)CCc2c3c(cc4c2N=C(NC4=O)N)[nH]cn3

IUPAC InChI

InChI=1S/C18H17N5O/c1-10-2-4-11(5-3-10)6-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-5,8-9H,6-7H2,1H3,(H,20,21)(H3,19,22,23,24)

IUPAC InChI key

SPVJRTJUEVXOMS-UHFFFAOYSA-N
NEZ

wwPDB Information

Atom count

41 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-12-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned