Chemical Components in the PDB

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JK4 : Summary

Code

JK4

One-letter code

X

Molecule name

6-{[(3R,4R)-4-(2-{[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-{[(3R,4R)-4-(2-{[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
OpenEye OEToolkits 1.7.2 6-[[(3R,4R)-4-[2-[[2-[2,3-bis(fluoranyl)phenyl]-2,2-bis(fluoranyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methyl-pyridin-2-amine

Formula

C21 H26 F4 N4 O

Formal charge

0

Molecular weight

426.451 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cccc(c1F)C(F)(F)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
SMILES CACTVS 3.370 Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCC(F)(F)c3cccc(F)c3F)c1
SMILES OpenEye OEToolkits 1.7.2 Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3cccc(c3F)F)(F)F
Canonical SMILES CACTVS 3.370 Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3cccc(F)c3F)c1
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCNCC(c3cccc(c3F)F)(F)F

IUPAC InChI

InChI=1S/C21H26F4N4O/c1-13-7-15(29-19(26)8-13)9-14-10-28-11-18(14)30-6-5-27-12-21(24,25)16-3-2-4-17(22)20(16)23/h2-4,7-8,14,18,27-28H,5-6,9-12H2,1H3,(H2,26,29)/t14-,18+/m1/s1

IUPAC InChI key

SGDIVHJKRFAKAS-KDOFPFPSSA-N
JK4

wwPDB Information

Atom count

56 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-25

Last modified at

2011-09-23

Status

Released

Obsoleted

Not Assigned