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- ChemComp-EWV: Epiberberine -

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Basic information

EntryDatabase: PDB chemical components / ID: EWV
NameName: Epiberberine
Synonyms: 8,9-dimethoxy-11,12-dihydro-2H-[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinolin-13-ium

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Chemical information

Composition
Formula: C20H18NO4 / Number of atoms: 43 / Formula weight: 336.361 / Formal charge: 1
Others

6ccw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EWV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CCW
History
Create componentFeb 8, 2018
Modify synonymsFeb 8, 2018
Initial releaseJun 20, 2018
Modify atom idDec 8, 2019
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 12.01c2c5ccc1OCOc1c5c[n+]3CCc4c(c23)cc(c(c4)OC)OC
CACTVS 3.385COc1cc2CC[n+]3cc4c(ccc5OCOc45)cc3c2cc1OC
OpenEye OEToolkits 2.0.6COc1cc2c(cc1OC)-c3cc4ccc5c(c4c[n+]3CC2)OCO5

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SMILES CANONICAL

CACTVS 3.385COc1cc2CC[n+]3cc4c(ccc5OCOc45)cc3c2cc1OC
OpenEye OEToolkits 2.0.6COc1cc2c(cc1OC)-c3cc4ccc5c(c4c[n+]3CC2)OCO5

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InChI

InChI 1.03InChI=1S/C20H18NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1

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InChIKey

InChI 1.03FPJQGFLUORYYPE-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6ccw:
Hybrid-2 form Human Telomeric G Quadruplex in Complex with Epiberberine

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