Chemical Components in the PDB

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36E : Summary

Code

36E

One-letter code

X

Molecule name

2-(trifluoromethyl)-1H-benzimidazole

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(trifluoromethyl)-1H-benzimidazole
OpenEye OEToolkits 1.7.6 2-(trifluoromethyl)-1H-benzimidazole

Formula

C8 H5 F3 N2

Formal charge

0

Molecular weight

186.134 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c2nc1ccccc1n2
SMILES CACTVS 3.370 FC(F)(F)c1[nH]c2ccccc2n1
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)[nH]c(n2)C(F)(F)F
Canonical SMILES CACTVS 3.370 FC(F)(F)c1[nH]c2ccccc2n1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)[nH]c(n2)C(F)(F)F

IUPAC InChI

InChI=1S/C8H5F3N2/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H,(H,12,13)

IUPAC InChI key

MXFMPTXDHSDMTI-UHFFFAOYSA-N
36E

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

2013-05-20

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned