Chemical Components in the PDB

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JQF : Summary

Code

JQF

One-letter code

X

Molecule name

3-METHYL-N-[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL)BUTANAMIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 3-methyl-N-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]butanamide
OpenEye OEToolkits 1.7.6 3-methyl-N-[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]butanamide

Formula

C19 H19 N3 O2

Formal charge

0

Molecular weight

321.373 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3)CC(C)C
SMILES CACTVS 3.370 CC(C)CC(=O)Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
SMILES OpenEye OEToolkits 1.7.6 CC(C)CC(=O)Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
Canonical SMILES CACTVS 3.370 CC(C)CC(=O)Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)CC(=O)Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2

IUPAC InChI

InChI=1S/C19H19N3O2/c1-12(2)11-17(23)20-14-9-7-13(8-10-14)18-21-16-6-4-3-5-15(16)19(24)22-18/h3-10,12H,11H2,1-2H3,(H,20,23)(H,21,22,24)

IUPAC InChI key

IJWQZPJVSBDCPK-UHFFFAOYSA-N
JQF

wwPDB Information

Atom count

43 (24 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

2014-05-12

Status

Released

Obsoleted

Not Assigned