Chemical Components in the PDB

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BEK : Summary

Code

BEK

One-letter code

X

Molecule name

2,3,5,6-TETRAFLUORO-4-METHOXY-BENZAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 2,3,5,6-tetrafluoro-4-methoxybenzamide
OpenEye OEToolkits 1.5.0 2,3,5,6-tetrafluoro-4-methoxy-benzamide

Formula

C8 H5 F4 N O2

Formal charge

0

Molecular weight

223.124 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1c(F)c(c(F)c(F)c1OC)C(=O)N
SMILES CACTVS 3.341 COc1c(F)c(F)c(C(N)=O)c(F)c1F
SMILES OpenEye OEToolkits 1.5.0 COc1c(c(c(c(c1F)F)C(=O)N)F)F
Canonical SMILES CACTVS 3.341 COc1c(F)c(F)c(C(N)=O)c(F)c1F
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1c(c(c(c(c1F)F)C(=O)N)F)F

IUPAC InChI

InChI=1S/C8H5F4NO2/c1-15-7-5(11)3(9)2(8(13)14)4(10)6(7)12/h1H3,(H2,13,14)

IUPAC InChI key

JTXPTSGPUNTKSM-UHFFFAOYSA-N
BEK

wwPDB Information

Atom count

20 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-12-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned