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- ChemComp-CUR: (1Z,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,... -

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Basic information

EntryDatabase: PDB chemical components / ID: CUR
NameName: (1Z,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
Synonyms: Curcumin, enol form

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Chemical information

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

4pmf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CUR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PMF
History
Create componentMay 29, 2014
Modify descriptorSep 5, 2014
Initial releaseOct 8, 2014
Modify synonymsMar 13, 2021
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

ACDLabs 12.01O=C(\C=C(/O)\C=C\c1ccc(O)c(OC)c1)\C=C/c2cc(OC)c(O)cc2
CACTVS 3.385COc1cc(C=CC(O)=CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
OpenEye OEToolkits 1.9.2COc1cc(ccc1O)C=CC(=CC(=O)C=Cc2ccc(c(c2)OC)O)O

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SMILES CANONICAL

CACTVS 3.385COc1cc(/C=C/C(O)=C/C(=O)\C=C/c2ccc(O)c(OC)c2)ccc1O
OpenEye OEToolkits 1.9.2COc1cc(ccc1O)/C=C/C(=C/C(=O)/C=C\c2ccc(c(c2)OC)O)/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/h3-13,22,24-25H,1-2H3/b7-3+,8-4-,16-13-

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InChIKey

InChI 1.03ZIUSSTSXXLLKKK-JXTJPBKQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1Z,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
OpenEye OEToolkits 1.9.2(1Z,4Z,6E)-1,7-bis(3-methoxy-4-oxidanyl-phenyl)-5-oxidanyl-hepta-1,4,6-trien-3-one

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PDB entries

Showing all 3 items

PDB-4pme:
Human transthyretin (TTR) complexed with ferulic acid and curcumin.

PDB-4pmf:
Human transthyretin (TTR) complexed with curcumin

PDB-5ztn:
The crystal structure of human DYRK2 in complex with Curcumin

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