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- ChemComp-GNU: (2S,3S)-2,3-bis[(3-methoxy-4-oxidanyl-phenyl)methyl]butane-1,4-diol -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: GNU
NameName: (2S,3S)-2,3-bis[(3-methoxy-4-oxidanyl-phenyl)methyl]butane-1,4-diol
Synonyms: (+)-secoisolariciresinol

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Chemical information

Composition
Formula: C20H26O6 / Number of atoms: 52 / Formula weight: 362.417 / Formal charge: 0
Others

7cs7

Type: non-polymer / PDB classification: HETAIN / Three letter code: GNU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CS7
History
Create componentSep 4, 2020
Modify synonymsMar 1, 2021
Initial releaseJun 9, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / NMRShiftDB / Nikkaji / PubChem / 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(C[CH](CO)[CH](CO)Cc2ccc(O)c(OC)c2)ccc1O
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)CC(CO)C(Cc2ccc(c(c2)OC)O)CO

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SMILES CANONICAL

CACTVS 3.385COc1cc(C[C@H](CO)[C@@H](CO)Cc2ccc(O)c(OC)c2)ccc1O
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)C[C@H](CO)[C@H](Cc2ccc(c(c2)OC)O)CO

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InChI

InChI 1.03InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m1/s1

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InChIKey

InChI 1.03PUETUDUXMCLALY-HZPDHXFCSA-N

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PDB entries

Showing all 1 items

PDB-7cs7:
IiPLR1 with NADP+ and (+)secoisolariciresinol

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