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- ChemComp-GFR: 4-[[(3S,4S,5R)-4-(hydroxymethyl)-5-(3-methoxy-4-oxidanyl-phenyl)o... -

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Basic information

EntryDatabase: PDB chemical components / ID: GFR
NameName: 4-[[(3S,4S,5R)-4-(hydroxymethyl)-5-(3-methoxy-4-oxidanyl-phenyl)oxolan-3-yl]methyl]-2-methoxy-phenol
Synonyms: (-)-Lariciresinol

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Chemical information

Composition
Formula: C20H24O6 / Number of atoms: 50 / Formula weight: 360.401 / Formal charge: 0
Others

7cs6

Type: non-polymer / PDB classification: HETAIN / Three letter code: GFR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CS6
History
Create componentAug 27, 2020
Modify synonymsAug 28, 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(C[CH]2CO[CH]([CH]2CO)c3ccc(O)c(OC)c3)ccc1O
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)CC2COC(C2CO)c3ccc(c(c3)OC)O

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SMILES CANONICAL

CACTVS 3.385COc1cc(C[C@@H]2CO[C@H]([C@@H]2CO)c3ccc(O)c(OC)c3)ccc1O
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)C[C@@H]2CO[C@H]([C@@H]2CO)c3ccc(c(c3)OC)O

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InChI

InChI 1.03InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m1/s1

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InChIKey

InChI 1.03MHXCIKYXNYCMHY-SXGZJXTBSA-N

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PDB entries

Showing all 2 items

PDB-7cs6:
IiPLR1 with NADP+ and (-)lariciresinol

PDB-7cse:
AtPrR1 with NADP+ and (-)lariciresinol

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