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- ChemComp-KQT: Berberine -

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Basic information

EntryDatabase: PDB chemical components / ID: KQT
NameName: Berberine
Commentalkaloid*YM

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Chemical information

Composition
Formula: C28H27N2O4 / Number of atoms: 61 / Formula weight: 455.525 / Formal charge: 1
Others

6s15

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KQT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S15
History
Create componentJun 18, 2019
Initial releaseJun 3, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 3.385COc1ccc2c(CCCc3ccncc3)c4c5cc6OCOc6cc5CC[n+]4cc2c1OC
OpenEye OEToolkits 2.0.7COc1ccc2c(c1OC)c[n+]3c(c2CCCc4ccncc4)-c5cc6c(cc5CC3)OCO6

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SMILES CANONICAL

CACTVS 3.385COc1ccc2c(CCCc3ccncc3)c4c5cc6OCOc6cc5CC[n+]4cc2c1OC
OpenEye OEToolkits 2.0.7COc1ccc2c(c1OC)c[n+]3c(c2CCCc4ccncc4)-c5cc6c(cc5CC3)OCO6

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InChI

InChI 1.03InChI=1S/C28H27N2O4/c1-31-24-7-6-20-21(5-3-4-18-8-11-29-12-9-18)27-22-15-26-25(33-17-34-26)14-19(22)10-13-30(27)16-23(20)28(24)32-2/h6-9,11-12,14-16H,3-5,10,13,17H2,1-2H3/q+1

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InChIKey

InChI 1.03QVKHJFYKHMGTFF-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6s15:
Pyridine derivative of the natural alkaloid Berberine as Human Telomeric G-quadruplex Binder

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