Chemical Components in the PDB

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4KT : Summary

Code

4KT

One-letter code

X

Molecule name

4-methoxy-3-[2-[(3-methoxy-4-morpholin-4-yl-phenyl)amino]pyridin-4-yl]benzenecarbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.9.2 4-methoxy-3-[2-[(3-methoxy-4-morpholin-4-yl-phenyl)amino]pyridin-4-yl]benzenecarbonitrile

Formula

C24 H24 N4 O3

Formal charge

0

Molecular weight

416.472 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)c2)C#N
SMILES OpenEye OEToolkits 1.9.2 COc1ccc(cc1c2ccnc(c2)Nc3ccc(c(c3)OC)N4CCOCC4)C#N
Canonical SMILES CACTVS 3.385 COc1ccc(cc1c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)c2)C#N
Canonical SMILES OpenEye OEToolkits 1.9.2 COc1ccc(cc1c2ccnc(c2)Nc3ccc(c(c3)OC)N4CCOCC4)C#N

IUPAC InChI

InChI=1S/C24H24N4O3/c1-29-22-6-3-17(16-25)13-20(22)18-7-8-26-24(14-18)27-19-4-5-21(23(15-19)30-2)28-9-11-31-12-10-28/h3-8,13-15H,9-12H2,1-2H3,(H,26,27)

IUPAC InChI key

JKDVQSBZXOTCNO-UHFFFAOYSA-N
4KT

wwPDB Information

Atom count

55 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-23

Last modified at

2016-07-22

Status

Released

Obsoleted

Not Assigned