Chemical Components in the PDB

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FD8 : Summary

Code

FD8

One-letter code

X

Molecule name

N-[3-(pentafluorophenoxy)phenyl]-2-(trifluoromethyl)benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 N-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]-2-(trifluoromethyl)benzamide

Formula

C20 H9 F8 N O2

Formal charge

0

Molecular weight

447.278 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 Fc1c(F)c(F)c(Oc2cccc(NC(=O)c3ccccc3C(F)(F)F)c2)c(F)c1F
SMILES OpenEye OEToolkits 1.7.0 c1ccc(c(c1)C(=O)Nc2cccc(c2)Oc3c(c(c(c(c3F)F)F)F)F)C(F)(F)F
Canonical SMILES CACTVS 3.352 Fc1c(F)c(F)c(Oc2cccc(NC(=O)c3ccccc3C(F)(F)F)c2)c(F)c1F
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(c(c1)C(=O)Nc2cccc(c2)Oc3c(c(c(c(c3F)F)F)F)F)C(F)(F)F

IUPAC InChI

InChI=1S/C20H9F8NO2/c21-13-14(22)16(24)18(17(25)15(13)23)31-10-5-3-4-9(8-10)29-19(30)11-6-1-2-7-12(11)20(26,27)28/h1-8H,(H,29,30)

IUPAC InChI key

ZTJJBXFGRJEBCQ-UHFFFAOYSA-N
FD8

wwPDB Information

Atom count

40 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-02-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned