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- ChemComp-AI0: 1-(8-oxidanylquinolin-2-yl)-N-(phenylmethyl)methanimine oxide -

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Basic information

EntryDatabase: PDB chemical components / ID: AI0
NameName: 1-(8-oxidanylquinolin-2-yl)-N-(phenylmethyl)methanimine oxide
Synonyms: (Z)-N-benzyl-1-(8-hydroxyquinolin-2-yl)methanimine oxide

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Chemical information

Composition
Formula: C17H14N2O2 / Number of atoms: 35 / Formula weight: 278.305 / Formal charge: 0
Others

7qbq

Type: non-polymer / PDB classification: HETAIN / Three letter code: AI0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QBQ
History
Create componentNov 26, 2021
Modify aromatic flagNov 28, 2021
Modify formal chargeNov 28, 2021
Modify descriptorAug 22, 2022
Initial releaseNov 30, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 3.385Oc1cccc2ccc(C=[N+]([O-])Cc3ccccc3)nc12
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[N+](=Cc2ccc3cccc(c3n2)O)[O-]

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SMILES CANONICAL

CACTVS 3.385Oc1cccc2ccc(/C=[N+]([O-])/Cc3ccccc3)nc12
OpenEye OEToolkits 2.0.7c1ccc(cc1)C/[N+](=C/c2ccc3cccc(c3n2)O)/[O-]

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InChI

InChI 1.06InChI=1S/C17H14N2O2/c20-16-8-4-7-14-9-10-15(18-17(14)16)12-19(21)11-13-5-2-1-3-6-13/h1-10,12,20H,11H2/b19-12-

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InChIKey

InChI 1.06SHXQVJVENHOUOF-UNOMPAQXSA-N

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PDB entries

Showing all 2 items

PDB-7qbq:
Human butyrylcholinesterase in complex with (Z)-N-benzyl-1-(8-hydroxyquinolin-2-yl)methanimine oxide

PDB-7zw3:
Crystal Structure of human MAO B in complex with (Z)-N-benzyl-1-(8-hydroxyquinolin-2-yl)methanimine oxide (inhibitor 19)

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