Chemical Components in the PDB

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MUH : Summary

Code

MUH

One-letter code

X

Molecule name

N-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]PHENYL}-3-(TRIFLUOROMETHYL)BENZAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]phenyl}-3-(trifluoromethyl)benzamide
OpenEye OEToolkits 1.5.0 N-[4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide

Formula

C24 H18 F3 N5 O

Formal charge

0

Molecular weight

449.428 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(F)c1cccc(c1)C(=O)Nc2cc(c(cc2)C)Nc3ncccc3c4ncncc4
SMILES CACTVS 3.341 Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1Nc3ncccc3c4ccncn4
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1Nc2c(cccn2)c3ccncn3)NC(=O)c4cccc(c4)C(F)(F)F
Canonical SMILES CACTVS 3.341 Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1Nc3ncccc3c4ccncn4
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1Nc2c(cccn2)c3ccncn3)NC(=O)c4cccc(c4)C(F)(F)F

IUPAC InChI

InChI=1S/C24H18F3N5O/c1-15-7-8-18(31-23(33)16-4-2-5-17(12-16)24(25,26)27)13-21(15)32-22-19(6-3-10-29-22)20-9-11-28-14-30-20/h2-14H,1H3,(H,29,32)(H,31,33)

IUPAC InChI key

NESXBRNDMQUVNG-UHFFFAOYSA-N
MUH

wwPDB Information

Atom count

51 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-02-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned