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- ChemComp-GEF: 4-[(3R,3aS,6R,6aS)-6-(3-methoxy-4-oxidanyl-phenyl)-1,3,3a,4,6,6a-... -

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Basic information

EntryDatabase: PDB chemical components / ID: GEF
NameName: 4-[(3R,3aS,6R,6aS)-6-(3-methoxy-4-oxidanyl-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol
Synonyms: (-)-pinoresinol

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Chemical information

Composition
Formula: C20H22O6 / Number of atoms: 48 / Formula weight: 358.385 / Formal charge: 0
Others

7cs5

Type: non-polymer / PDB classification: HETAIN / Three letter code: GEF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CS5
History
Create componentAug 22, 2020
Modify synonymsMar 1, 2021
Initial releaseJun 9, 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(ccc1O)[CH]2OC[CH]3[CH]2CO[CH]3c4ccc(O)c(OC)c4
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)C2C3COC(C3CO2)c4ccc(c(c4)OC)O

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SMILES CANONICAL

CACTVS 3.385COc1cc(ccc1O)[C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c4ccc(O)c(OC)c4
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)c4ccc(c(c4)OC)O

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InChI

InChI 1.03InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m1/s1

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InChIKey

InChI 1.03HGXBRUKMWQGOIE-NSMLZSOPSA-N

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PDB entries

Showing all 2 items

PDB-7cs5:
IiPLR1 with NADP+ and (-)pinoresinol

PDB-7csc:
AtPrR1 with NADP+ and (-)pinoresinol

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