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- ChemComp-SZQ: Trans-methylferulate -

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Basic information

EntryDatabase: PDB chemical components / ID: SZQ
NameName: Trans-methylferulate
Synonyms: methyl (~{E})-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoate

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Chemical information

Composition
Formula: C11H12O4 / Number of atoms: 27 / Formula weight: 208.211 / Formal charge: 0
Others

7b6b

Type: non-polymer / PDB classification: HETAIN / Three letter code: SZQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7B6B
History
Create componentDec 8, 2020
Modify synonymsMar 1, 2021
Initial releaseMar 10, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChemicalBook / Metabolights / Nikkaji / PubChem / PubChem_TPharma / 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 3.385COC(=O)C=Cc1ccc(O)c(OC)c1
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)C=CC(=O)OC

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SMILES CANONICAL

CACTVS 3.385COC(=O)\C=C\c1ccc(O)c(OC)c1
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)/C=C/C(=O)OC

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InChI

InChI 1.03InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+

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InChIKey

InChI 1.03AUJXJFHANFIVKH-GQCTYLIASA-N

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PDB entries

Showing all 2 items

PDB-7b6b:
The carbohydrate binding module family 48 (CBM48) and carboxy-terminal carbohydrate esterase family 1 (CE1) domains of the multidomain esterase DmCE1B from Dysgonomonas mossii in complex with methyl ferulate

PDB-7xrv:
Bacteroides thetaiotaomicron ferulic acid esterase - S150A (BT_4077-S150A) complex with trans-methylferulate

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