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- ChemComp-J0U: (2S)-2-[2,4-bis(oxidanyl)phenyl]-5-methoxy-8-[(2R)-5-methyl-2-pro... -

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Basic information

EntryDatabase: PDB chemical components / ID: J0U
NameName: (2S)-2-[2,4-bis(oxidanyl)phenyl]-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-yl-hex-4-enyl]-7-oxidanyl-2,3-dihydrochromen-4-one
Synonyms: Kurarinone

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Chemical information

Composition
Formula: C26H30O6 / Number of atoms: 62 / Formula weight: 438.513 / Formal charge: 0
Others

7eba

Type: non-polymer / PDB classification: HETAIN / Three letter code: J0U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7EBA
History
Create componentMar 17, 2021
Initial releaseMar 9, 2022
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / SureChEMBL / 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(O)c(C[CH](CC=C(C)C)C(C)=C)c2O[CH](CC(=O)c12)c3ccc(O)cc3O
OpenEye OEToolkits 2.0.7CC(=CCC(Cc1c(cc(c2c1OC(CC2=O)c3ccc(cc3O)O)OC)O)C(=C)C)C

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SMILES CANONICAL

CACTVS 3.385COc1cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O[C@@H](CC(=O)c12)c3ccc(O)cc3O
OpenEye OEToolkits 2.0.7CC(=CC[C@H](Cc1c(cc(c2c1O[C@@H](CC2=O)c3ccc(cc3O)O)OC)O)C(=C)C)C

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InChI

InChI 1.03InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-21(29)12-24(31-5)25-22(30)13-23(32-26(19)25)18-9-8-17(27)11-20(18)28/h6,8-9,11-12,16,23,27-29H,3,7,10,13H2,1-2,4-5H3/t16-,23+/m1/s1

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InChIKey

InChI 1.03LTTQKYMNTNISSZ-MWTRTKDXSA-N

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PDB entries

Showing all 1 items

PDB-7eba:
Co-crystal of kurarinone with sEH

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