Chemical Components in the PDB

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JTX : Summary

Code

JTX

One-letter code

X

Molecule name

(4S)-5-methyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-8-(trifluoromethyl)[1,2,4]triazolo[1,5-c]pyrimidine

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-5-methyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-8-(trifluoromethyl)[1,2,4]triazolo[1,5-c]pyrimidine
OpenEye OEToolkits 2.0.7 5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine

Formula

C16 H19 F3 N8

Formal charge

0

Molecular weight

380.371 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1cnc(C)n2nc(nc12)CCc1nc(nn1C)N1CCCC1
SMILES CACTVS 3.385 Cn1nc(nc1CCc2nn3c(C)ncc(c3n2)C(F)(F)F)N4CCCC4
SMILES OpenEye OEToolkits 2.0.7 Cc1ncc(c2n1nc(n2)CCc3nc(nn3C)N4CCCC4)C(F)(F)F
Canonical SMILES CACTVS 3.385 Cn1nc(nc1CCc2nn3c(C)ncc(c3n2)C(F)(F)F)N4CCCC4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ncc(c2n1nc(n2)CCc3nc(nn3C)N4CCCC4)C(F)(F)F

IUPAC InChI

InChI=1S/C16H19F3N8/c1-10-20-9-11(16(17,18)19)14-21-12(23-27(10)14)5-6-13-22-15(24-25(13)2)26-7-3-4-8-26/h9H,3-8H2,1-2H3

IUPAC InChI key

QFPMZHXWGQCPET-UHFFFAOYSA-N
JTX

wwPDB Information

Atom count

46 (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