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- ChemComp-QI9: Quinine -

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Basic information

EntryDatabase: PDB chemical components / ID: QI9
NameName: Quinine / Synonyms: (3alpha,8alpha,9R)-6'-methoxycinchonan-9-ol
Commentmedication*YM

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Chemical information

Composition
Formula: C20H24N2O2 / Number of atoms: 48 / Formula weight: 324.417 / Formal charge: 0
Others

4wnv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QI9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WNV
History
Create componentOct 15, 2014
Initial releaseJan 14, 2015
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / 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 12.01O(c4cc1c(nccc1C(O)C2N3CCC(C2)C(/C=C)C3)cc4)C
CACTVS 3.385COc1ccc2nccc([CH](O)[CH]3C[CH]4CC[N]3C[CH]4C=C)c2c1
OpenEye OEToolkits 1.9.2COc1ccc2c(c1)c(ccn2)C(C3CC4CCN3CC4C=C)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)c2c1
OpenEye OEToolkits 1.9.2COc1ccc2c(c1)c(ccn2)[C@H]([C@@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)O

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InChI

InChI 1.03InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1

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InChIKey

InChI 1.03LOUPRKONTZGTKE-WZBLMQSHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3alpha,8alpha,9R)-6'-methoxycinchonan-9-ol
OpenEye OEToolkits 1.9.2(R)-[(1S,2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

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PDB entries

Showing all 5 items

PDB-4uil:
crystal structure of quinine-dependent Fab 314.1 with quinine

PDB-4uin:
crystal structure of quinine-dependent Fab 314.3 with quinine

PDB-4wnv:
Human Cytochrome P450 2D6 Quinine Complex

PDB-5znc:
Plasmodium falciparum purine nucleoside phosphorylase in complex with quinine

PDB-8r7q:
human connexin-36 gap junction channel in complex with quinine

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