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- ChemComp-LQ4: piperlongumine -

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Basic information

EntryDatabase: PDB chemical components / ID: LQ4
NameName: piperlongumine
Synonyms: 1-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-5,6-dihydropyridin-2(1H)-one
Commentalkaloid*YM

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Chemical information

Composition
Formula: C17H19NO5 / Number of atoms: 42 / Formula weight: 317.336 / Formal charge: 0
Others

6o6u
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LQ4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6O6U
History
Create componentMar 8, 2019
Modify synonymsJun 5, 2020
Initial releaseApr 21, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / HMDB / KEGG_Ligand / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / 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 12.01C2C=CC(N(C([C@H]=[C@H]c1cc(OC)c(c(c1)OC)OC)=O)C2)=O
CACTVS 3.385COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)C=CC(=O)N2CCC=CC2=O

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SMILES CANONICAL

CACTVS 3.385COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)/C=C/C(=O)N2CCC=CC2=O

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InChI

InChI 1.03InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+

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InChIKey

InChI 1.03VABYUUZNAVQNPG-BQYQJAHWSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-5,6-dihydropyridin-2(1H)-one
OpenEye OEToolkits 2.0.71-[(~{E})-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one

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PDB entries

Showing all 1 items

PDB-6wkn:
PL-bound rat TRPV2 in nanodiscs

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