Chemical Components in the PDB

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NXE : Summary

Code

NXE

One-letter code

X

Molecule name

~{N}-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethanamide

Formula

C6 H5 F3 N2 O2

Formal charge

0

Molecular weight

194.111 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)Nc1onc(c1)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 CC(=O)Nc1cc(no1)C(F)(F)F
Canonical SMILES CACTVS 3.385 CC(=O)Nc1onc(c1)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)Nc1cc(no1)C(F)(F)F

IUPAC InChI

InChI=1S/C6H5F3N2O2/c1-3(12)10-5-2-4(11-13-5)6(7,8)9/h2H,1H3,(H,10,12)

IUPAC InChI key

KKHMJANPVRFCAR-UHFFFAOYSA-N
NXE

wwPDB Information

Atom count

18 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-02

Last modified at

2020-01-10

Status

Released

Obsoleted

Not Assigned