Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

ZK9 : Summary

Code

ZK9

One-letter code

X

Molecule name

[3-AMINOMETHYLPHENYL-OXY-]-[BENZAMIDIN-3-YLOXY]-3,5-DIFLUORO-4-METHYL-PYRIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 {amino[3-({6-[3-(ammoniomethyl)phenoxy]-3,5-difluoro-4-methylpyridin-2-yl}oxy)phenyl]methylidene}ammonium
OpenEye OEToolkits 1.5.0 [3-[6-[3-(amino-azaniumylidene-methyl)phenoxy]-3,5-difluoro-4-methyl-pyridin-2-yl]oxyphenyl]methylazanium

Formula

C20 H20 F2 N4 O2

Formal charge

2

Molecular weight

386.395 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc3c(Oc1cc(C(=[NH2+])\N)ccc1)nc(Oc2cccc(c2)C[NH3+])c(F)c3C
SMILES CACTVS 3.341 Cc1c(F)c(Oc2cccc(C[NH3+])c2)nc(Oc3cccc(c3)C(N)=[NH2+])c1F
SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(nc(c1F)Oc2cccc(c2)C(=[NH2+])N)Oc3cccc(c3)C[NH3+])F
Canonical SMILES CACTVS 3.341 Cc1c(F)c(Oc2cccc(C[NH3+])c2)nc(Oc3cccc(c3)C(N)=[NH2+])c1F
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(nc(c1F)Oc2cccc(c2)C(=[NH2+])N)Oc3cccc(c3)C[NH3+])F

IUPAC InChI

InChI=1S/C20H18F2N4O2/c1-11-16(21)19(27-14-6-2-4-12(8-14)10-23)26-20(17(11)22)28-15-7-3-5-13(9-15)18(24)25/h2-9H,10,23H2,1H3,(H3,24,25)/p+2

IUPAC InChI key

GJHKKJHVSXUANP-UHFFFAOYSA-P
ZK9

wwPDB Information

Atom count

48 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-08-24

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned