Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

IC8 : Summary

Code

IC8

One-letter code

X

Molecule name

2-[(6-AMINO-9H-PURIN-9-YL)METHYL]-5-METHYL-3-(2-METHYLPHENYL)QUINAZOLIN-4(3H)-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[(6-amino-9H-purin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one
OpenEye OEToolkits 1.6.1 2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one

Formula

C22 H19 N7 O

Formal charge

0

Molecular weight

397.433 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2N(c1ccccc1C)C(=Nc3cccc(c23)C)Cn4c5ncnc(c5nc4)N
SMILES CACTVS 3.352 Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4cnc5c(N)ncnc45
SMILES OpenEye OEToolkits 1.6.1 Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4cnc5c4ncnc5N
Canonical SMILES CACTVS 3.352 Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4cnc5c(N)ncnc45
Canonical SMILES OpenEye OEToolkits 1.6.1 Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4cnc5c4ncnc5N

IUPAC InChI

InChI=1S/C22H19N7O/c1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)

IUPAC InChI key

GNWHRHGTIBRNSM-UHFFFAOYSA-N
IC8

wwPDB Information

Atom count

49 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-01-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned