Chemical Components in the PDB

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QRW : Summary

Code

QRW

One-letter code

X

Molecule name

3-({[4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)-N-[2-(trifluoromethyl)benzyl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-({[4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)-N-[2-(trifluoromethyl)benzyl]benzamide
OpenEye OEToolkits 1.7.0 3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide

Formula

C24 H21 F3 N6 O

Formal charge

0

Molecular weight

466.458 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1ccccc1CNC(=O)c4cc(NCc3nnc(c2ccncc2)n3C)ccc4
SMILES CACTVS 3.370 Cn1c(CNc2cccc(c2)C(=O)NCc3ccccc3C(F)(F)F)nnc1c4ccncc4
SMILES OpenEye OEToolkits 1.7.0 Cn1c(nnc1c2ccncc2)CNc3cccc(c3)C(=O)NCc4ccccc4C(F)(F)F
Canonical SMILES CACTVS 3.370 Cn1c(CNc2cccc(c2)C(=O)NCc3ccccc3C(F)(F)F)nnc1c4ccncc4
Canonical SMILES OpenEye OEToolkits 1.7.0 Cn1c(nnc1c2ccncc2)CNc3cccc(c3)C(=O)NCc4ccccc4C(F)(F)F

IUPAC InChI

InChI=1S/C24H21F3N6O/c1-33-21(31-32-22(33)16-9-11-28-12-10-16)15-29-19-7-4-6-17(13-19)23(34)30-14-18-5-2-3-8-20(18)24(25,26)27/h2-13,29H,14-15H2,1H3,(H,30,34)

IUPAC InChI key

WFOVEDJTASPCIR-UHFFFAOYSA-N
QRW

wwPDB Information

Atom count

55 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-12-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned