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- ChemComp-AQI: (3-fluoranyl-5-oxidanyl-phenyl)-[3-nitro-4,5-bis(oxidanyl)phenyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: AQI
NameName: (3-fluoranyl-5-oxidanyl-phenyl)-[3-nitro-4,5-bis(oxidanyl)phenyl]methanone
Synonyms: (3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone

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Chemical information

Composition
Formula: C13H8FNO6 / Number of atoms: 29 / Formula weight: 293.204 / Formal charge: 0
Others

7qc5

Type: non-polymer / PDB classification: HETAIN / Three letter code: AQI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QC5
History
Create componentNov 30, 2021
Modify descriptorAug 22, 2022
Initial releaseNov 30, 2022
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 3.385Oc1cc(F)cc(c1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O
OpenEye OEToolkits 2.0.7c1c(cc(cc1O)F)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385Oc1cc(F)cc(c1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O
OpenEye OEToolkits 2.0.7c1c(cc(cc1O)F)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-]

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InChI

InChI 1.06InChI=1S/C13H8FNO6/c14-8-1-6(2-9(16)5-8)12(18)7-3-10(15(20)21)13(19)11(17)4-7/h1-5,16-17,19H

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InChIKey

InChI 1.06UHVIBVZISWKHAF-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-7qc5:
Crystal structure of human wild type transthyretin in complex with (3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone compound

PDB-9h5x:
Crystal structure of human V122I transthyretin in complex with (3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone compound

PDB-9h5y:
Crystal structure of human V30M transthyretin in complex with (3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone compound

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