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- ChemComp-J6L: 8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano[2,3-f]chromen-4-one -

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Basic information

EntryDatabase: PDB chemical components / ID: J6L
NameName: 8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano[2,3-f]chromen-4-one

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Chemical information

Composition
Formula: C23H22O6 / Number of atoms: 51 / Formula weight: 394.417 / Formal charge: 0
Others

7emj

Type: non-polymer / PDB classification: HETAIN / Three letter code: J6L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7EMJ
History
Create componentApr 15, 2021
Initial releaseApr 20, 2022
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / CompTox / LipidMaps / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / 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 3.385COc1cc(OC)c(cc1OC)C2=COc3c(ccc4OC(C)(C)C=Cc34)C2=O
OpenEye OEToolkits 2.0.7CC1(C=Cc2c(ccc3c2OC=C(C3=O)c4cc(c(cc4OC)OC)OC)O1)C

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SMILES CANONICAL

CACTVS 3.385COc1cc(OC)c(cc1OC)C2=COc3c(ccc4OC(C)(C)C=Cc34)C2=O
OpenEye OEToolkits 2.0.7CC1(C=Cc2c(ccc3c2OC=C(C3=O)c4cc(c(cc4OC)OC)OC)O1)C

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InChI

InChI 1.03InChI=1S/C23H22O6/c1-23(2)9-8-13-17(29-23)7-6-14-21(24)16(12-28-22(13)14)15-10-19(26-4)20(27-5)11-18(15)25-3/h6-12H,1-5H3

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InChIKey

InChI 1.03OBIUGMGQVQMVSK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7emj:
Crystal structure of T2R-TTL-Barbigerone complex

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