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- ChemComp-KPT: 6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]iso... -

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Basic information

EntryDatabase: PDB chemical components / ID: KPT
NameName: 6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium
Synonyms: Coptisine
Commentalkaloid*YM

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Chemical information

Composition
Formula: C19H14NO4 / Number of atoms: 38 / Formula weight: 320.319 / Formal charge: 1
Others

4d9x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KPT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4D9X
History
Create componentJan 17, 2012
Initial releaseJan 18, 2013
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / KEGG_Ligand / Metabolights / 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 12.01O1c3c(OC1)c2c[n+]6c(cc2cc3)c5cc4OCOc4cc5CC6
CACTVS 3.370C1Oc2cc3CC[n+]4cc5c6OCOc6ccc5cc4c3cc2O1
OpenEye OEToolkits 1.7.6c1cc2c(c3c1cc-4[n+](c3)CCc5c4cc6c(c5)OCO6)OCO2

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SMILES CANONICAL

CACTVS 3.370C1Oc2cc3CC[n+]4cc5c6OCOc6ccc5cc4c3cc2O1
OpenEye OEToolkits 1.7.6c1cc2c(c3c1cc-4[n+](c3)CCc5c4cc6c(c5)OCO6)OCO2

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InChI

InChI 1.03InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1

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InChIKey

InChI 1.03XYHOBCMEDLZUMP-UHFFFAOYSA-N

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PDB entries

Showing all 4 items

PDB-4d9x:
The crystal structure of Coptisine bound to DNA d(CGTACG)

PDB-4l5k:
Crystal structure of the complex of DNA hexamer d(CGATCG) with Coptisine

PDB-4p1d:
Structure of the complex of a bimolecular human telomeric DNA with Coptisine

PDB-7x8o:
NMR Solution Structure of the 2:1 Coptisine-KRAS-G4 Complex

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