Chemical Components in the PDB

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TU5 : Summary

Code

TU5

One-letter code

X

Molecule name

3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline

Formula

C11 H10 F3 N3

Formal charge

0

Molecular weight

241.212 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cn(cn1)c2cc(N)cc(c2)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 Cc1cn(cn1)c2cc(cc(c2)N)C(F)(F)F
Canonical SMILES CACTVS 3.385 Cc1cn(cn1)c2cc(N)cc(c2)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cn(cn1)c2cc(cc(c2)N)C(F)(F)F

IUPAC InChI

InChI=1S/C11H10F3N3/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10/h2-6H,15H2,1H3

IUPAC InChI key

WWTGXYAJVXKEKL-UHFFFAOYSA-N
TU5

wwPDB Information

Atom count

27 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-01-12

Last modified at

2023-05-19

Status

Released

Obsoleted

Not Assigned