Chemical Components in the PDB

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06R : Summary

Code

06R

One-letter code

X

Molecule name

2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one

Formula

C15 H9 F3 N2 O

Formal charge

0

Molecular weight

290.24 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 FC(F)(F)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)C(F)(F)F
Canonical SMILES CACTVS 3.385 FC(F)(F)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)C(F)(F)F

IUPAC InChI

InChI=1S/C15H9F3N2O/c16-15(17,18)10-7-5-9(6-8-10)13-19-12-4-2-1-3-11(12)14(21)20-13/h1-8H,(H,19,20,21)

IUPAC InChI key

LSKQRMBPLLMJRR-UHFFFAOYSA-N
06R

wwPDB Information

Atom count

30 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-27

Last modified at

2016-04-08

Status

Released

Obsoleted

Not Assigned