Chemical Components in the PDB

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4UK : Summary

Code

4UK

One-letter code

X

Molecule name

N-[4-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[4-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}benzamide
OpenEye OEToolkits 1.9.2 2-[bis(fluoranyl)methyl]-N-[4-(4-chlorophenyl)-1H-imidazol-2-yl]-5-[(2-methylpropanoylamino)methyl]benzamide

Formula

C22 H21 Cl F2 N4 O2

Formal charge

0

Molecular weight

446.878 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc1ccc(C(F)F)c(c1)C(=O)Nc3ncc(c2ccc(cc2)Cl)n3)C(C)C
SMILES CACTVS 3.385 CC(C)C(=O)NCc1ccc(C(F)F)c(c1)C(=O)Nc2[nH]cc(n2)c3ccc(Cl)cc3
SMILES OpenEye OEToolkits 1.9.2 CC(C)C(=O)NCc1ccc(c(c1)C(=O)Nc2[nH]cc(n2)c3ccc(cc3)Cl)C(F)F
Canonical SMILES CACTVS 3.385 CC(C)C(=O)NCc1ccc(C(F)F)c(c1)C(=O)Nc2[nH]cc(n2)c3ccc(Cl)cc3
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)C(=O)NCc1ccc(c(c1)C(=O)Nc2[nH]cc(n2)c3ccc(cc3)Cl)C(F)F

IUPAC InChI

InChI=1S/C22H21ClF2N4O2/c1-12(2)20(30)26-10-13-3-8-16(19(24)25)17(9-13)21(31)29-22-27-11-18(28-22)14-4-6-15(23)7-5-14/h3-9,11-12,19H,10H2,1-2H3,(H,26,30)(H2,27,28,29,31)

IUPAC InChI key

WMRBMFOTNQIZHQ-UHFFFAOYSA-N
4UK

wwPDB Information

Atom count

52 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-05-29

Last modified at

2016-04-08

Status

Released

Obsoleted

Not Assigned