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- ChemComp-8X0: (E)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxyphenyl)pr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8X0
NameName: (E)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxyphenyl)prop-2-en-1-one

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Chemical information

Composition
Formula: C22H22O4 / Number of atoms: 48 / Formula weight: 350.408 / Formal charge: 0
Others

5ylj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8X0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YLJ
History
Create componentOct 25, 2017
Initial releaseApr 11, 2018
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 3.385COc1ccc(C=CC(=O)c2ccc(OC)c3C=CC(C)(C)Oc23)cc1
OpenEye OEToolkits 2.0.6CC1(C=Cc2c(ccc(c2O1)C(=O)C=Cc3ccc(cc3)OC)OC)C

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SMILES CANONICAL

CACTVS 3.385COc1ccc(\C=C\C(=O)c2ccc(OC)c3C=CC(C)(C)Oc23)cc1
OpenEye OEToolkits 2.0.6CC1(C=Cc2c(ccc(c2O1)C(=O)/C=C/c3ccc(cc3)OC)OC)C

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InChI

InChI 1.03InChI=1S/C22H22O4/c1-22(2)14-13-18-20(25-4)12-10-17(21(18)26-22)19(23)11-7-15-5-8-16(24-3)9-6-15/h5-14H,1-4H3/b11-7+

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InChIKey

InChI 1.03GZUOKKIDYHPTAZ-YRNVUSSQSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(~{E})-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxyphenyl)prop-2-en-1-one

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PDB entries

Showing all 1 items

PDB-5ylj:
Crystal structure of T2R-TTL-Millepachine complex

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