Chemical Components in the PDB

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UG5 : Summary

Code

UG5

One-letter code

X

Molecule name

4-[4-(trifluoromethyl)imidazol-1-yl]benzaldehyde

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[4-(trifluoromethyl)imidazol-1-yl]benzaldehyde

Formula

C11 H7 F3 N2 O

Formal charge

0

Molecular weight

240.181 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 FC(F)(F)c1cn(cn1)c2ccc(C=O)cc2
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C=O)n2cc(nc2)C(F)(F)F
Canonical SMILES CACTVS 3.385 FC(F)(F)c1cn(cn1)c2ccc(C=O)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C=O)n2cc(nc2)C(F)(F)F

IUPAC InChI

InChI=1S/C11H7F3N2O/c12-11(13,14)10-5-16(7-15-10)9-3-1-8(6-17)2-4-9/h1-7H

IUPAC InChI key

CZOGMUWEFPDSOJ-UHFFFAOYSA-N
UG5

wwPDB Information

Atom count

24 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-02-16

Last modified at

2021-06-11

Status

Released

Obsoleted

Not Assigned