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- ChemComp-I5L: (2~{Z},4~{Z})-2-methyl-5-(8-oxidanyldibenzofuran-4-yl)penta-2,4-dienal -

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Basic information

EntryDatabase: PDB chemical components / ID: I5L
NameName: (2~{Z},4~{Z})-2-methyl-5-(8-oxidanyldibenzofuran-4-yl)penta-2,4-dienal

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Chemical information

Composition
Formula: C18H14O3 / Number of atoms: 35 / Formula weight: 278.302 / Formal charge: 0
Others

7y1p

Type: non-polymer / PDB classification: HETAIN / Three letter code: I5L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Y1P
History
Create componentJun 10, 2022
Initial releaseDec 13, 2023
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

CACTVS 3.385CC(C=O)=CC=Cc1cccc2c1oc3ccc(O)cc23
OpenEye OEToolkits 2.0.7CC(=CC=Cc1cccc2c1oc3c2cc(cc3)O)C=O

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SMILES CANONICAL

CACTVS 3.385CC(\C=O)=C\C=C/c1cccc2c1oc3ccc(O)cc23
OpenEye OEToolkits 2.0.7C/C(=C/C=C\c1cccc2c1oc3c2cc(cc3)O)/C=O

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InChI

InChI 1.03InChI=1S/C18H14O3/c1-12(11-19)4-2-5-13-6-3-7-15-16-10-14(20)8-9-17(16)21-18(13)15/h2-11,20H,1H3/b5-2-,12-4-

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InChIKey

InChI 1.03FWMQKXGLKVAFDC-FYOBGJLRSA-N

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PDB entries

Showing all 1 items

PDB-7y1p:
CRYSTAL STRUCTURE OF THE RGS-HOMOLOGOUS DOMAIN OF AXIN IN COMPLEX WITH LZ-22Na

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