Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

LJE : Summary

Code

LJE

One-letter code

X

Molecule name

N-{3-methyl-4-[(3-pyrimidin-4-ylpyridin-2-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-methyl-4-{[3-(pyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)-3-(trifluoromethyl)benzamide
OpenEye OEToolkits 1.7.0 N-[3-methyl-4-(3-pyrimidin-4-ylpyridin-2-yl)oxy-phenyl]-3-(trifluoromethyl)benzamide

Formula

C24 H17 F3 N4 O2

Formal charge

0

Molecular weight

450.413 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1cccc(c1)C(=O)Nc4ccc(Oc2ncccc2c3ncncc3)c(c4)C
SMILES CACTVS 3.370 Cc1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1Oc3ncccc3c4ccncn4
SMILES OpenEye OEToolkits 1.7.0 Cc1cc(ccc1Oc2c(cccn2)c3ccncn3)NC(=O)c4cccc(c4)C(F)(F)F
Canonical SMILES CACTVS 3.370 Cc1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1Oc3ncccc3c4ccncn4
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1cc(ccc1Oc2c(cccn2)c3ccncn3)NC(=O)c4cccc(c4)C(F)(F)F

IUPAC InChI

InChI=1S/C24H17F3N4O2/c1-15-12-18(31-22(32)16-4-2-5-17(13-16)24(25,26)27)7-8-21(15)33-23-19(6-3-10-29-23)20-9-11-28-14-30-20/h2-14H,1H3,(H,31,32)

IUPAC InChI key

OHDDQNLJTAKXQT-UHFFFAOYSA-N
LJE

wwPDB Information

Atom count

50 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-08-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned