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- ChemComp-CC9: curcumin -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: CC9
NameName: curcumin
Synonyms: (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

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Chemical information

Composition
Formula: C21H20O6 / Number of atoms: 47 / Formula weight: 368.38 / Formal charge: 0
Others

4k58
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CC9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4K58
History
Create componentApr 19, 2013
Initial releaseAug 28, 2019
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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

ACDLabs 12.01O=C(\C=C\c1ccc(O)c(OC)c1)CC(=O)\C=C\c2cc(OC)c(O)cc2
CACTVS 3.370COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
OpenEye OEToolkits 1.7.6COc1cc(ccc1O)C=CC(=O)CC(=O)C=Cc2ccc(c(c2)OC)O

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SMILES CANONICAL

CACTVS 3.370COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O
OpenEye OEToolkits 1.7.6COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O

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InChI

InChI 1.03InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+

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InChIKey

InChI 1.03VFLDPWHFBUODDF-FCXRPNKRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
OpenEye OEToolkits 1.7.6(1E,6E)-1,7-bis(3-methoxy-4-oxidanyl-phenyl)hepta-1,6-diene-3,5-dione

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PDB entries

Showing all 2 items

PDB-6hdr:
Human DYRK2 bound to Curcumin

PDB-9fpx:
Crystal structure of DYRK1A in complex with Curcumin

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