Chemical Components in the PDB

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1DQ : Summary

Code

1DQ

One-letter code

X

Molecule name

5-(trifluoromethyl)-1H-imidazole

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(trifluoromethyl)-1H-imidazole
OpenEye OEToolkits 1.7.6 5-(trifluoromethyl)-1H-imidazole

Formula

C4 H3 F3 N2

Formal charge

0

Molecular weight

136.075 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1cncn1
SMILES CACTVS 3.370 FC(F)(F)c1[nH]cnc1
SMILES OpenEye OEToolkits 1.7.6 c1c([nH]cn1)C(F)(F)F
Canonical SMILES CACTVS 3.370 FC(F)(F)c1[nH]cnc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c([nH]cn1)C(F)(F)F

IUPAC InChI

InChI=1S/C4H3F3N2/c5-4(6,7)3-1-8-2-9-3/h1-2H,(H,8,9)

IUPAC InChI key

DFLGRTIPTPCKPJ-UHFFFAOYSA-N
1DQ

wwPDB Information

Atom count

12 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-13

Last modified at

2013-03-22

Status

Released

Obsoleted

Not Assigned