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- ChemComp-P5O: 5-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]benzene-1,3-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: P5O
NameName: 5-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]benzene-1,3-diol

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Chemical information

Composition
Formula: C15H14O4 / Number of atoms: 33 / Formula weight: 258.269 / Formal charge: 0
Others

8ie8

Type: non-polymer / PDB classification: HETAIN / Three letter code: P5O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8IE8
History
Create componentMar 3, 2023
Initial releaseMay 24, 2023
External linksUniChem / ChemSpider / Brenda / ChEBI / ChemicalBook / Metabolights / Nikkaji / PubChem / PubChem_TPharma / ZINC / 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 3.385COc1cc(ccc1O)C=Cc2cc(O)cc(O)c2
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)C=Cc2cc(cc(c2)O)O

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SMILES CANONICAL

CACTVS 3.385COc1cc(ccc1O)/C=C/c2cc(O)cc(O)c2
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)/C=C/c2cc(cc(c2)O)O

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InChI

InChI 1.06InChI=1S/C15H14O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+

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InChIKey

InChI 1.06ANNNBEZJTNCXHY-NSCUHMNNSA-N

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PDB entries

Showing all 2 items

PDB-8ie8:
Crystal structure of DAPK1 in complex with isorhapontigenin

PDB-8w47:
X-ray crystal structure of V30M-TTR in complex with isorhapontigenin

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