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- ChemComp-623: 3,3'-[3,5-DIFLUORO-4-METHYL-2,6-PYRIDYLENEBIS(OXY)]-BIS(BENZENECA... -

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Basic information

EntryDatabase: PDB chemical components / ID: 623
NameName: 3,3'-[3,5-difluoro-4-methyl-2,6-pyridylenebis(oxy)]-bis(benzenecarboximidamide)
Synonyms: ZK-805623

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Chemical information

Composition
Formula: C20H18F2N5O2 / Number of atoms: 47 / Formula weight: 398.386 / Formal charge: 1
Others

1qb6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 623 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1QB6
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04Fc3c(Oc1cc(C(=[N@H])N)ccc1)[nH+]c(Oc2cccc(C(=[N@H])N)c2)c(F)c3C
CACTVS 3.341Cc1c(F)c(Oc2cccc(c2)C(N)=N)[nH+]c(Oc3cccc(c3)C(N)=N)c1F
OpenEye OEToolkits 1.5.0[H]N=C(c1cccc(c1)Oc2c(c(c(c([nH+]2)Oc3cccc(c3)C(=N[H])N)F)C)F)N

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SMILES CANONICAL

CACTVS 3.341Cc1c(F)c(Oc2cccc(c2)C(N)=N)[nH+]c(Oc3cccc(c3)C(N)=N)c1F
OpenEye OEToolkits 1.5.0[H]/N=C(/c1cccc(c1)Oc2c(c(c(c([nH+]2)Oc3cccc(c3)/C(=N/[H])/N)F)C)F)\N

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03ZXIHYCYAQUQHSG-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.042,6-bis(3-carbamimidoylphenoxy)-3,5-difluoro-4-methylpyridinium
OpenEye OEToolkits 1.5.03-[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-pyridin-1-ium-2-yl]oxybenzenecarboximidamide

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PDB entries

Showing all 1 items

PDB-1qb6:
BOVINE TRYPSIN 3,3'-[3,5-DIFLUORO-4-METHYL-2, 6-PYRIDINEDIYLBIS(OXY)]BIS(BENZENECARBOXIMIDAMIDE) (ZK-805623) COMPLEX

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