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- ChemComp-PWH: 3-methylbut-2-en-1-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -

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Basic information

EntryDatabase: PDB chemical components / ID: PWH
NameName: 3-methylbut-2-en-1-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

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Chemical information

Composition
Formula: C14H16O4 / Number of atoms: 34 / Formula weight: 248.274 / Formal charge: 0
Others

4pwh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PWH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PWH
History
Create componentMar 28, 2014
Initial releaseNov 26, 2014
External linksUniChem / ChemSpider / BindingDB / ChEBI / HMDB / KEGG_Ligand / 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

ACDLabs 12.01O=C(OC\C=C(/C)C)\C=C\c1cc(O)c(O)cc1
CACTVS 3.385CC(C)=CCOC(=O)C=Cc1ccc(O)c(O)c1
OpenEye OEToolkits 1.7.6CC(=CCOC(=O)C=Cc1ccc(c(c1)O)O)C

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SMILES CANONICAL

CACTVS 3.385CC(C)=CCOC(=O)/C=C/c1ccc(O)c(O)c1
OpenEye OEToolkits 1.7.6CC(=CCOC(=O)/C=C/c1ccc(c(c1)O)O)C

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InChI

InChI 1.03InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+

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InChIKey

InChI 1.03TTYOHMFLCXENHR-GQCTYLIASA-N

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SYSTEMATIC NAME

ACDLabs 12.013-methylbut-2-en-1-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
OpenEye OEToolkits 1.7.63-methylbut-2-enyl (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate

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PDB entries

Showing all 1 items

PDB-4pwh:
Crystal structure of V30M mutant human transthyretin complexed with caffeic acid 1,1-dimethylallyl ester

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