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- ChemComp-N7I: 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: N7I
NameName: 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol / Synonyms: Coniferyl alcohol

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Chemical information

Composition
Formula: C10H12O3 / Number of atoms: 25 / Formula weight: 180.2 / Formal charge: 0
Others

3n7i
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N7I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3N7I
History
Create componentJun 2, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Initial releaseAug 24, 2012
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / 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

ACDLabs 12.01Oc1ccc(cc1OC)/C=C/CO
CACTVS 3.370COc1cc(C=CCO)ccc1O
OpenEye OEToolkits 1.7.0COc1cc(ccc1O)C=CCO

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SMILES CANONICAL

CACTVS 3.370COc1cc(\C=C\CO)ccc1O
OpenEye OEToolkits 1.7.0COc1cc(ccc1O)/C=C/CO

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InChI

InChI 1.03InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+

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InChIKey

InChI 1.03JMFRWRFFLBVWSI-NSCUHMNNSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol
OpenEye OEToolkits 1.7.04-[(E)-3-hydroxyprop-1-enyl]-2-methoxy-phenol

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PDB entries

Showing all 5 items

PDB-3tky:
Monolignol o-methyltransferase (momt)

PDB-4e70:
Crystal Structure Analysis of Coniferyl Alcohol 9-O-Methyltransferase from Linum Nodiflorum in Complex with Coniferyl Alcohol

PDB-4evi:
Crystal Structure Analysis of Coniferyl Alcohol 9-O-Methyltransferase from Linum Nodiflorum in Complex with Coniferyl Alcohol 9-Methyl Ether and S -Adenosyl-L-Homocysteine

PDB-5cvj:
Monolignol 4-O-methyltransferase 5 - coniferyl alcohol

PDB-5cvv:
coniferyl alcohol bound monolignol 4-O-methyltransferase 9

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