Chemical Components in the PDB

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08C : Summary

Code

08C

One-letter code

X

Molecule name

2-(4-methoxyphenyl)-3,4-dihydroquinazolin-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(4-methoxyphenyl)quinazolin-4(3H)-one
OpenEye OEToolkits 1.9.2 2-(4-methoxyphenyl)-3H-quinazolin-4-one

Formula

C15 H12 N2 O2

Formal charge

0

Molecular weight

252.268 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c3ccccc3N=C(c1ccc(OC)cc1)N2
SMILES CACTVS 3.385 COc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
SMILES OpenEye OEToolkits 1.9.2 COc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
Canonical SMILES OpenEye OEToolkits 1.9.2 COc1ccc(cc1)C2=Nc3ccccc3C(=O)N2

IUPAC InChI

InChI=1S/C15H12N2O2/c1-19-11-8-6-10(7-9-11)14-16-13-5-3-2-4-12(13)15(18)17-14/h2-9H,1H3,(H,16,17,18)

IUPAC InChI key

HETSSARHFAGODR-UHFFFAOYSA-N
08C

wwPDB Information

Atom count

31 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-20

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned