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- ChemComp-F4D: 4,4'-[(3-{[(4-fluorophenyl)sulfonyl]amino}pyridine-2,6-diyl)bis(o... -

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Basic information

EntryDatabase: PDB chemical components / ID: F4D
NameName: 4,4'-[(3-{[(4-fluorophenyl)sulfonyl]amino}pyridine-2,6-diyl)bis(oxy)]dibenzenecarboximidamide

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Chemical information

Composition
Formula: C25H21FN6O4S / Number of atoms: 58 / Formula weight: 520.535 / Formal charge: 0
Others

4jz1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F4D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JZ1
History
Create componentSep 8, 2013
Initial releaseFeb 26, 2014
External linksUniChem / ChemSpider / BindingDB / Brenda / PubChem / PubChem_TPharma / ZINC / 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 12.01Fc1ccc(cc1)S(=O)(=O)Nc4ccc(Oc2ccc(C(=[N@H])N)cc2)nc4Oc3ccc(C(=[N@H])N)cc3
CACTVS 3.385NC(=N)c1ccc(Oc2ccc(N[S](=O)(=O)c3ccc(F)cc3)c(Oc4ccc(cc4)C(N)=N)n2)cc1
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=N)N)Oc2ccc(c(n2)Oc3ccc(cc3)C(=N)N)NS(=O)(=O)c4ccc(cc4)F

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SMILES CANONICAL

CACTVS 3.385NC(=N)c1ccc(Oc2ccc(N[S](=O)(=O)c3ccc(F)cc3)c(Oc4ccc(cc4)C(N)=N)n2)cc1
OpenEye OEToolkits 1.7.6[H]/N=C(\c1ccc(cc1)Oc2ccc(c(n2)Oc3ccc(cc3)/C(=N\[H])/N)NS(=O)(=O)c4ccc(cc4)F)/N

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InChI

InChI 1.03InChI=1S/C25H21FN6O4S/c26-17-5-11-20(12-6-17)37(33,34)32-21-13-14-22(35-18-7-1-15(2-8-18)23(27)28)31-25(21)36-19-9-3-16(4-10-19)24(29)30/h1-14,32H,(H3,27,28)(H3,29,30)

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InChIKey

InChI 1.03CVYPHGJZNLYSHQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014,4'-[(3-{[(4-fluorophenyl)sulfonyl]amino}pyridine-2,6-diyl)bis(oxy)]dibenzenecarboximidamide
OpenEye OEToolkits 1.7.64-[6-(4-carbamimidoylphenoxy)-5-[(4-fluorophenyl)sulfonylamino]pyridin-2-yl]oxybenzenecarboximidamide

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PDB entries

Showing all 1 items

PDB-4jz1:
Crystal Structure of Matriptase in complex with Inhibitor

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