Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

JNU : Summary

Code

JNU

One-letter code

X

Molecule name

(4R)-3-methyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2-(trifluoromethyl)imidazo[1,2-b]pyridazine

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R)-3-methyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
OpenEye OEToolkits 2.0.7 3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine

Formula

C17 H20 F3 N7

Formal charge

0

Molecular weight

379.383 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cn1nc(nc1CCc1ccc2nc(c(C)n2n1)C(F)(F)F)N1CCCC1
SMILES CACTVS 3.385 Cn1nc(nc1CCc2ccc3nc(c(C)n3n2)C(F)(F)F)N4CCCC4
SMILES OpenEye OEToolkits 2.0.7 Cc1c(nc2n1nc(cc2)CCc3nc(nn3C)N4CCCC4)C(F)(F)F
Canonical SMILES CACTVS 3.385 Cn1nc(nc1CCc2ccc3nc(c(C)n3n2)C(F)(F)F)N4CCCC4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(nc2n1nc(cc2)CCc3nc(nn3C)N4CCCC4)C(F)(F)F

IUPAC InChI

InChI=1S/C17H20F3N7/c1-11-15(17(18,19)20)21-14-8-6-12(23-27(11)14)5-7-13-22-16(24-25(13)2)26-9-3-4-10-26/h6,8H,3-5,7,9-10H2,1-2H3

IUPAC InChI key

KVWITRNYMQYSIA-UHFFFAOYSA-N
JNU

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-01

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned