Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

KN4 : Summary

Code

KN4

One-letter code

X

Molecule name

6-[2-(2,3-difluoro-5-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[2-(2,3-difluoro-5-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
OpenEye OEToolkits 2.0.6 6-[2-[2,3-bis(fluoranyl)-5-[2-[(2~{R})-1-methylpyrrolidin-2-yl]ethyl]phenyl]ethyl]-4-methyl-pyridin-2-amine

Formula

C21 H27 F2 N3

Formal charge

0

Molecular weight

359.456 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(F)c(F)cc(cc1CCc2cc(cc(n2)N)C)CCC3CCCN3C
SMILES CACTVS 3.385 CN1CCC[CH]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCC3CCCN3C
Canonical SMILES CACTVS 3.385 CN1CCC[C@H]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CC[C@@H]3CCCN3C

IUPAC InChI

InChI=1S/C21H27F2N3/c1-14-10-17(25-20(24)11-14)7-6-16-12-15(13-19(22)21(16)23)5-8-18-4-3-9-26(18)2/h10-13,18H,3-9H2,1-2H3,(H2,24,25)/t18-/m0/s1

IUPAC InChI key

DWIFPRVVASXUJK-SFHVURJKSA-N
KN4

wwPDB Information

Atom count

53 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-03

Last modified at

2019-03-08

Status

Released

Obsoleted

Not Assigned