Chemical Components in the PDB

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KNP : Summary

Code

KNP

One-letter code

X

Molecule name

(2,6-difluorophenoxy)acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2,6-difluorophenoxy)acetic acid
OpenEye OEToolkits 1.7.0 2-(2,6-difluorophenoxy)ethanoic acid

Formula

C8 H6 F2 O3

Formal charge

0

Molecular weight

188.128 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)COc1c(F)cccc1F
SMILES CACTVS 3.370 OC(=O)COc1c(F)cccc1F
SMILES OpenEye OEToolkits 1.7.0 c1cc(c(c(c1)F)OCC(=O)O)F
Canonical SMILES CACTVS 3.370 OC(=O)COc1c(F)cccc1F
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(c(c(c1)F)OCC(=O)O)F

IUPAC InChI

InChI=1S/C8H6F2O3/c9-5-2-1-3-6(10)8(5)13-4-7(11)12/h1-3H,4H2,(H,11,12)

IUPAC InChI key

OOTAWLNUYMHJOL-UHFFFAOYSA-N
KNP

wwPDB Information

Atom count

19 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-11

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned