Chemical Components in the PDB

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29F : Summary

Code

29F

One-letter code

X

Molecule name

2-(4-tert-butylphenyl)-1,4-dihydroquinazolin-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(4-tert-butylphenyl)quinazolin-4(3H)-one
OpenEye OEToolkits 1.7.6 2-(4-tert-butylphenyl)-3H-quinazolin-4-one

Formula

C18 H18 N2 O

Formal charge

0

Molecular weight

278.348 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c3ccccc3N=C(c1ccc(cc1)C(C)(C)C)N2
SMILES CACTVS 3.370 CC(C)(C)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
Canonical SMILES CACTVS 3.370 CC(C)(C)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2

IUPAC InChI

InChI=1S/C18H18N2O/c1-18(2,3)13-10-8-12(9-11-13)16-19-15-7-5-4-6-14(15)17(21)20-16/h4-11H,1-3H3,(H,19,20,21)

IUPAC InChI key

QTABKBZRAZXDQK-UHFFFAOYSA-N
29F

wwPDB Information

Atom count

39 (21 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

2013-10-25

Status

Released

Obsoleted

Not Assigned