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- ChemComp-IWP: 5-fluoro-2-{1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-1H-pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: IWP
NameName: 5-fluoro-2-{1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-1H-pyrazol-3-yl}pyrimidin-4-ol

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Chemical information

Composition
Formula: C17H11F2N5O2 / Number of atoms: 37 / Formula weight: 355.298 / Formal charge: 0
Others

6wqe

Type: non-polymer / PDB classification: HETAIN / Three letter code: IWP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WQE
History
Create componentApr 29, 2020
Initial releaseJul 22, 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 12.01c1ccc(c(c1)Cn2c(cc(n2)c3ncc(c(n3)O)F)c4ccon4)F
CACTVS 3.385Oc1nc(ncc1F)c2cc(n(Cc3ccccc3F)n2)c4ccon4
OpenEye OEToolkits 2.0.7c1ccc(c(c1)Cn2c(cc(n2)c3ncc(c(n3)O)F)c4ccon4)F

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SMILES CANONICAL

CACTVS 3.385Oc1nc(ncc1F)c2cc(n(Cc3ccccc3F)n2)c4ccon4
OpenEye OEToolkits 2.0.7c1ccc(c(c1)Cn2c(cc(n2)c3ncc(c(n3)O)F)c4ccon4)F

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InChI

InChI 1.03InChI=1S/C17H11F2N5O2/c18-11-4-2-1-3-10(11)9-24-15(13-5-6-26-23-13)7-14(22-24)16-20-8-12(19)17(25)21-16/h1-8H,9H2,(H,20,21,25)

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InChIKey

InChI 1.03LIVYVCAUBHXIMI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-fluoro-2-{1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-1H-pyrazol-3-yl}pyrimidin-4-ol
OpenEye OEToolkits 2.0.75-fluoranyl-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-ol

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PDB entries

Showing all 1 items

PDB-6wqe:
Solution Structure of the IWP-051-bound H-NOX from Shewanella woodyi in the Fe(II)CO ligation state

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