Chemical Components in the PDB

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KKZ : Summary

Code

KKZ

One-letter code

X

Molecule name

[4-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-[6-(trifluoromethyloxy)pyridin-2-yl]methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [4-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-[6-(trifluoromethyloxy)pyridin-2-yl]methanone

Formula

C25 H21 Cl F3 N5 O2

Formal charge

0

Molecular weight

515.915 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 FC(F)(F)Oc1cccc(n1)C(=O)N2CCN(CC2)Cc3n4ccccc4nc3c5ccc(Cl)cc5
SMILES OpenEye OEToolkits 2.0.7 c1ccn2c(c1)nc(c2CN3CCN(CC3)C(=O)c4cccc(n4)OC(F)(F)F)c5ccc(cc5)Cl
Canonical SMILES CACTVS 3.385 FC(F)(F)Oc1cccc(n1)C(=O)N2CCN(CC2)Cc3n4ccccc4nc3c5ccc(Cl)cc5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccn2c(c1)nc(c2CN3CCN(CC3)C(=O)c4cccc(n4)OC(F)(F)F)c5ccc(cc5)Cl

IUPAC InChI

InChI=1S/C25H21ClF3N5O2/c26-18-9-7-17(8-10-18)23-20(34-11-2-1-5-21(34)31-23)16-32-12-14-33(15-13-32)24(35)19-4-3-6-22(30-19)36-25(27,28)29/h1-11H,12-16H2

IUPAC InChI key

SIFMANNOUHDCIV-UHFFFAOYSA-N
KKZ

wwPDB Information

Atom count

57 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-03

Last modified at

2019-08-02

Status

Released

Obsoleted

Not Assigned