Chemical Components in the PDB

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F40 : Summary

Code

F40

One-letter code

X

Molecule name

2-phenyl-3H-quinazolin-4-one

Systematic names

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

Formula

C14 H10 N2 O

Formal charge

0

Molecular weight

222.242 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c3ccccc3N=C(c1ccccc1)N2
SMILES CACTVS 3.385 O=C1NC(=Nc2ccccc12)c3ccccc3
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
Canonical SMILES CACTVS 3.385 O=C1NC(=Nc2ccccc12)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)C2=Nc3ccccc3C(=O)N2

IUPAC InChI

InChI=1S/C14H10N2O/c17-14-11-8-4-5-9-12(11)15-13(16-14)10-6-2-1-3-7-10/h1-9H,(H,15,16,17)

IUPAC InChI key

VDULOAUXSMYUMG-UHFFFAOYSA-N
F40

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

2013-06-20

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned