Chemical Components in the PDB

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F36 : Summary

Code

F36

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C16 H12 N2 O2

Formal charge

0

Molecular weight

264.279 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3)C
SMILES CACTVS 3.385 CC(=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
SMILES OpenEye OEToolkits 1.9.2 CC(=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
Canonical SMILES CACTVS 3.385 CC(=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2

IUPAC InChI

InChI=1S/C16H12N2O2/c1-10(19)11-6-8-12(9-7-11)15-17-14-5-3-2-4-13(14)16(20)18-15/h2-9H,1H3,(H,17,18,20)

IUPAC InChI key

VLRQJLLWRMXGLP-UHFFFAOYSA-N
F36

wwPDB Information

Atom count

32 (20 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