Chemical Components in the PDB

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0OK : Summary

Code

0OK

One-letter code

X

Molecule name

3-phenylquinazolin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 3-phenylquinazolin-4(3H)-one
OpenEye OEToolkits 1.7.6 3-phenylquinazolin-4-one

Formula

C14 H10 N2 O

Formal charge

0

Molecular weight

222.242 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c3ccccc3N=CN1c2ccccc2
SMILES CACTVS 3.370 O=C1N(C=Nc2ccccc12)c3ccccc3
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)N2C=Nc3ccccc3C2=O
Canonical SMILES CACTVS 3.370 O=C1N(C=Nc2ccccc12)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)N2C=Nc3ccccc3C2=O

IUPAC InChI

InChI=1S/C14H10N2O/c17-14-12-8-4-5-9-13(12)15-10-16(14)11-6-2-1-3-7-11/h1-10H

IUPAC InChI key

WAIHFZPSLVDBRV-UHFFFAOYSA-N
0OK

wwPDB Information

Atom count

27 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-04-03

Last modified at

2012-11-30

Status

Released

Obsoleted

Not Assigned