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- ChemComp-DUH: 2-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]pyra... -

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Basic information

EntryDatabase: PDB chemical components / ID: DUH
NameName: 2-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]pyrazolo[1,5-a]pyridine-3-carboxamide

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Chemical information

Composition
Formula: C20H11F4N3O2 / Number of atoms: 40 / Formula weight: 401.314 / Formal charge: 0
Others

6fmd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DUH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FMD
History
Create componentJan 31, 2018
Initial releaseJul 11, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Oc1nn2ccccc2c1C(=O)Nc3c(F)c(F)c(c(F)c3F)c4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2c(c(c(c(c2F)F)NC(=O)c3c4ccccn4nc3O)F)F

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SMILES CANONICAL

CACTVS 3.385Oc1nn2ccccc2c1C(=O)Nc3c(F)c(F)c(c(F)c3F)c4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2c(c(c(c(c2F)F)NC(=O)c3c4ccccn4nc3O)F)F

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InChI

InChI 1.03InChI=1S/C20H11F4N3O2/c21-14-12(10-6-2-1-3-7-10)15(22)17(24)18(16(14)23)25-19(28)13-11-8-4-5-9-27(11)26-20(13)29/h1-9H,(H,25,28)(H,26,29)

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InChIKey

InChI 1.03JIIXZPWFDKPNKW-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]pyrazolo[1,5-a]pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-6fmd:
Targeting myeloid differentiation using potent human dihydroorotate dehydrogenase (hDHODH) inhibitors based on 2-hydroxypyrazolo[1,5-a]pyridine scaffold

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