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- ChemComp-PBE: 1,1-DIMETHYL-PROLINIUM -

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Basic information

EntryDatabase: PDB chemical components / ID: PBE
NameName: 1,1-dimethyl-prolinium / Synonyms: PROLINE BETAINE

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Chemical information

Composition
Formula: C7H14NO2 / Number of atoms: 24 / Formula weight: 144.192 / Formal charge: 1
Others

1r9q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PBE / Model coordinates PDB-ID: 1R9Q
History
Create componentApr 20, 2000
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
Modify backboneNov 3, 2023
External linksUniChem / ChemSpider / 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 10.04O=C(O)C1[N+](C)(C)CCC1
CACTVS 3.341C[N+]1(C)CCC[CH]1C(O)=O
OpenEye OEToolkits 1.5.0C[N+]1(CCCC1C(=O)O)C

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SMILES CANONICAL

CACTVS 3.341C[N+]1(C)CCC[C@H]1C(O)=O
OpenEye OEToolkits 1.5.0C[N+]1(CCC[C@H]1C(=O)O)C

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InChI

InChI 1.03InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1/t6-/m0/s1

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InChIKey

InChI 1.03CMUNUTVVOOHQPW-LURJTMIESA-O

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-carboxy-1,1-dimethylpyrrolidinium
OpenEye OEToolkits 1.5.0(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid

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PDB entries

Showing all 5 items

PDB-1r9q:
structure analysis of ProX in complex with proline betaine

PDB-1sw1:
Crystal structure of ProX from Archeoglobus fulgidus in complex with proline betaine

PDB-2b4m:
Crystal structure of the binding protein OpuAC in complex with proline betaine

PDB-4j1o:
Crystal structure of an enolase (mandelate racemase subgroup) from paracococus denitrificans pd1222 (target nysgrc-012907) with bound l-proline betaine (substrate)

PDB-6d8v:
Methyl-accepting Chemotaxis protein X

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