Chemical Components in the PDB

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1NU : Summary

Code

1NU

One-letter code

X

Molecule name

1-(2,4,6-trifluorobenzyl)-6-[2-(trifluoromethyl)phenoxy]quinazolin-4(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(2,4,6-trifluorobenzyl)-6-[2-(trifluoromethyl)phenoxy]quinazolin-4(1H)-one
OpenEye OEToolkits 1.7.6 6-[2-(trifluoromethyl)phenoxy]-1-[[2,4,6-tris(fluoranyl)phenyl]methyl]quinazolin-4-one

Formula

C22 H12 F6 N2 O2

Formal charge

0

Molecular weight

450.333 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c4ccccc4Oc3ccc1c(C(=O)N=CN1Cc2c(F)cc(F)cc2F)c3
SMILES CACTVS 3.370 Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4ccccc4C(F)(F)F)ccc23)c(F)c1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C(F)(F)F)Oc2ccc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)F)F
Canonical SMILES CACTVS 3.370 Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4ccccc4C(F)(F)F)ccc23)c(F)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C(F)(F)F)Oc2ccc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)F)F

IUPAC InChI

InChI=1S/C22H12F6N2O2/c23-12-7-17(24)15(18(25)8-12)10-30-11-29-21(31)14-9-13(5-6-19(14)30)32-20-4-2-1-3-16(20)22(26,27)28/h1-9,11H,10H2

IUPAC InChI key

SELQSCGULJIZPA-UHFFFAOYSA-N
1NU

wwPDB Information

Atom count

44 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-08

Last modified at

2013-07-05

Status

Released

Obsoleted

Not Assigned