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- ChemComp-IVL: 1-(3-carboxypropyl)-1-methylpyrrolidin-1-ium -

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Basic information

EntryDatabase: PDB chemical components / ID: IVL
NameName: 1-(3-carboxypropyl)-1-methylpyrrolidin-1-ium

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Chemical information

Composition
Formula: C9H18NO2 / Number of atoms: 30 / Formula weight: 172.245 / Formal charge: 1
Others

4bg1

Type: non-polymer / PDB classification: HETAIN / Three letter code: IVL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BG1
History
Create componentMar 22, 2013
Initial releaseMar 12, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / Brenda / ChEMBL / 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 12.01O=C(O)CCC[N+]1(CCCC1)C
CACTVS 3.385C[N+]1(CCCC1)CCCC(O)=O
OpenEye OEToolkits 1.9.2C[N+]1(CCCC1)CCCC(=O)O

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SMILES CANONICAL

CACTVS 3.385C[N+]1(CCCC1)CCCC(O)=O
OpenEye OEToolkits 1.9.2C[N+]1(CCCC1)CCCC(=O)O

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InChI

InChI 1.03InChI=1S/C9H17NO2/c1-10(6-2-3-7-10)8-4-5-9(11)12/h2-8H2,1H3/p+1

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InChIKey

InChI 1.03MXRVDXQFAGJLAO-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 12.011-(3-carboxypropyl)-1-methylpyrrolidinium
OpenEye OEToolkits 1.9.24-(1-methylpyrrolidin-1-ium-1-yl)butanoic acid

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PDB entries

Showing all 1 items

PDB-4bg1:
Three dimensional structure of human gamma-butyrobetaine hydroxylase in complex with 1-(3-Carboxypropyl)-1-methylpyrrolidin-1-ium chloride

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