Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

623

Summary
Name:3,3'-[3,5-DIFLUORO-4-METHYL-2,6-PYRIDYLENEBIS(OXY)]-BIS(BENZENECARBOXIMIDAMIDE)
Synonyms:ZK-805623
Formula:C20 H18 F2 N5 O2
Formal charge:1
Formula weight:398.386 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042,6-bis(3-carbamimidoylphenoxy)-3,5-difluoro-4-methylpyridinium
OpenEye OEToolkits1.5.03-[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-pyridin-1-ium-2-yl]oxybenzenecarboximidamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Fc3c(Oc1cc(C(=[N@H])N)ccc1)[nH+]c(Oc2cccc(C(=[N@H])N)c2)c(F)c3C
SMILES_CANONICALCACTVS3.341Cc1c(F)c(Oc2cccc(c2)C(N)=N)[nH+]c(Oc3cccc(c3)C(N)=N)c1F
SMILESCACTVS3.341Cc1c(F)c(Oc2cccc(c2)C(N)=N)[nH+]c(Oc3cccc(c3)C(N)=N)c1F
SMILES_CANONICALOpenEye OEToolkits1.5.0[H]/N=C(/c1cccc(c1)Oc2c(c(c(c([nH+]2)Oc3cccc(c3)/C(=N/[H])/N)F)C)F)\N
SMILESOpenEye OEToolkits1.5.0[H]N=C(c1cccc(c1)Oc2c(c(c(c([nH+]2)Oc3cccc(c3)C(=N[H])N)F)C)F)N
InChIInChI1.03InChI=1S/C20H17F2N5O2/c1-10-15(21)19(28-13-6-2-4-11(8-13)17(23)24)27-20(16(10)22)29-14-7-3-5-12(9-14)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)/p+1
InChIKeyInChI1.03ZXIHYCYAQUQHSG-UHFFFAOYSA-O

218500

PDB entries from 2024-04-17

PDB statisticsPDBj update infoContact PDBjnumon