Chemical Components in the PDB

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YXK : Summary

Code

YXK

One-letter code

X

Molecule name

[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]acetonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 [1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]acetonitrile
OpenEye OEToolkits 2.0.7 2-[1-[2,2,2-tris(fluoranyl)ethyl]imidazol-2-yl]ethanenitrile

Formula

C7 H6 F3 N3

Formal charge

0

Molecular weight

189.138 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)Cn1ccnc1CC#N
SMILES CACTVS 3.385 FC(F)(F)Cn1ccnc1CC#N
SMILES OpenEye OEToolkits 2.0.7 c1cn(c(n1)CC#N)CC(F)(F)F
Canonical SMILES CACTVS 3.385 FC(F)(F)Cn1ccnc1CC#N
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cn(c(n1)CC#N)CC(F)(F)F

IUPAC InChI

InChI=1S/C7H6F3N3/c8-7(9,10)5-13-4-3-12-6(13)1-2-11/h3-4H,1,5H2

IUPAC InChI key

WWHCIFNAXSSZJE-UHFFFAOYSA-N
YXK

wwPDB Information

Atom count

19 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-06-22

Last modified at

2023-07-07

Status

Released

Obsoleted

Not Assigned