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- ChemComp-HNK: 5-[(2R)-1-methylpyrrolidin-2-yl]pyridin-2-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: HNK
NameName: 5-[(2R)-1-methylpyrrolidin-2-yl]pyridin-2-ol / Synonyms: 6-hydroxy-D-nicotine

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Chemical information

Composition
Formula: C10H14N2O / Number of atoms: 27 / Formula weight: 178.231 / Formal charge: 0
Others

3ng7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HNK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NG7
History
Create componentJun 17, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / CompTox / KEGG_Ligand / Nikkaji / PubChem / 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 12.01n1cc(ccc1O)C2N(C)CCC2
CACTVS 3.370CN1CCC[CH]1c2ccc(O)nc2
OpenEye OEToolkits 1.7.0CN1CCCC1c2ccc(nc2)O

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SMILES CANONICAL

CACTVS 3.370CN1CCC[C@@H]1c2ccc(O)nc2
OpenEye OEToolkits 1.7.0C[N@]1CCC[C@@H]1c2ccc(nc2)O

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InChI

InChI 1.03InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/t9-/m1/s1

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InChIKey

InChI 1.03ATRCOGLZUCICIV-SECBINFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(2R)-1-methylpyrrolidin-2-yl]pyridin-2-ol
OpenEye OEToolkits 1.7.05-[(1S,2R)-1-methylpyrrolidin-2-yl]pyridin-2-ol

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PDB entries

Showing all 3 items

PDB-3ng7:
Complex of dithionite-reduced 6-hydroxy-L-nicotine oxidase with substrate bound at active site and inhibitor at exit cavity

PDB-3nk0:
Complex of 6-hydroxy-L-nicotine oxidase with inhibitor bound at active site and turnover product at exit cavity

PDB-3nn6:
Crystal structure of inhibitor-bound in active centre 6-hydroxy-L-nicotine oxidase from Arthrobacter nicotinovorans

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