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- ChemComp-EQC: Arctigenin -

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Basic information

EntryDatabase: PDB chemical components / ID: EQC
NameName: Arctigenin
Synonyms: (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxy-4-oxidanyl-phenyl)methyl]oxolan-2-one

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Chemical information

Composition
Formula: C21H24O6 / Number of atoms: 51 / Formula weight: 372.412 / Formal charge: 0
Others

6lrm

Type: non-polymer / PDB classification: HETAIN / Three letter code: EQC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LRM
History
Create componentJan 20, 2020
Modify synonymsMar 13, 2021
Initial releaseApr 14, 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

CACTVS 3.385COc1cc(C[CH]2[CH](COC2=O)Cc3ccc(OC)c(OC)c3)ccc1O
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CC2COC(=O)C2Cc3ccc(c(c3)OC)O

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SMILES CANONICAL

CACTVS 3.385COc1cc(C[C@@H]2[C@H](COC2=O)Cc3ccc(OC)c(OC)c3)ccc1O
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)C[C@H]2COC(=O)[C@@H]2Cc3ccc(c(c3)OC)O

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InChI

InChI 1.03InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1

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InChIKey

InChI 1.03NQWVSMVXKMHKTF-JKSUJKDBSA-N

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PDB entries

Showing all 1 items

PDB-6lrm:
Crystal structure of PDE4D catalytic domain in complex with arctigenin

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