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- ChemComp-GEC: 4-[(3S,3aR,6S,6aR)-6-(3-methoxy-4-oxidanyl-phenyl)-1,3,3a,4,6,6a-... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: GEC
NameName: 4-[(3S,3aR,6S,6aR)-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

7csb

Type: non-polymer / PDB classification: HETAIN / Three letter code: GEC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CSB
History
Create componentAug 22, 2020
Modify synonymsMar 1, 2021
Initial releaseJun 9, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / KEGG_Ligand / 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

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+/m0/s1

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InChIKey

InChI 1.03HGXBRUKMWQGOIE-AFHBHXEDSA-N

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PDB entries

Showing all 3 items

PDB-7cs4:
IiPLR1 with NADP+ and (+)pinoresinol

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

PDB-7csh:
AtPrR2 with NADP+ and (+)pinoresinol

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