Chemical Components in the PDB

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5FI : Summary

Code

5FI

One-letter code

X

Molecule name

2-{[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-5-(trifluoromethyl)-1H-benzimidazole

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-5-(trifluoromethyl)-1H-benzimidazole
OpenEye OEToolkits 1.7.6 2-[[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1H-benzimidazole

Formula

C19 H21 F3 N6

Formal charge

0

Molecular weight

390.405 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1cc2nc(nc2cc1)CN4CCN(c3ncncc3CC)CC4
SMILES CACTVS 3.370 CCc1cncnc1N2CCN(CC2)Cc3[nH]c4ccc(cc4n3)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 CCc1cncnc1N2CCN(CC2)Cc3[nH]c4ccc(cc4n3)C(F)(F)F
Canonical SMILES CACTVS 3.370 CCc1cncnc1N2CCN(CC2)Cc3[nH]c4ccc(cc4n3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.6 CCc1cncnc1N2CCN(CC2)Cc3[nH]c4ccc(cc4n3)C(F)(F)F

IUPAC InChI

InChI=1S/C19H21F3N6/c1-2-13-10-23-12-24-18(13)28-7-5-27(6-8-28)11-17-25-15-4-3-14(19(20,21)22)9-16(15)26-17/h3-4,9-10,12H,2,5-8,11H2,1H3,(H,25,26)

IUPAC InChI key

FBLPQCAQRNSVHB-UHFFFAOYSA-N
5FI

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-17

Last modified at

2013-07-19

Status

Released

Obsoleted

Not Assigned