PBE

1,1-DIMETHYL-PROLINIUM

Created:	2000-04-20
Last modified:	2024-09-27

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5 entries where PBE is found as a standalone ligand1 entries where PBE is found in a polymer sequence

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Chemical Details
Formal Charge	1
Atom Count	24
Chiral Atom Count	1
Bond Count	24
Aromatic Bond Count	0

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Chemical Component Summary
Name	1,1-DIMETHYL-PROLINIUM
Synonyms	PROLINE BETAINE
Systematic Name (OpenEye OEToolkits)	(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid
Formula	C₇ H₁₄ N O₂
Molecular Weight	144.192
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C1[N+](C)(C)CCC1
SMILES	CACTVS	3.341	C[N+]1(C)CCC[CH]1C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	C[N+]1(CCCC1C(=O)O)C
Canonical SMILES	CACTVS	3.341	C[N+]1(C)CCC[C@H]1C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[N+]1(CCC[C@H]1C(=O)O)C
InChI	InChI	1.03	InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1/t6-/m0/s1
InChIKey	InChI	1.03	CMUNUTVVOOHQPW-LURJTMIESA-O

Drug Info: DrugBank

DrugBank ID	DB04284
Name	L-proline betaine
Groups	experimental
Synonyms	L-proline betaine L-stachydrine N,N-dimethyl-L-proline Stachydrine (S)-2-carboxylato-1,1-dimethylpyrrolidinium Methyl hygrate betaine Methyl hygrate βine Proline betaine
Categories	Amino Acids Amino Acids, Cyclic Amino Acids, Peptides, and Proteins Imino Acids
CAS number	471-87-4

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Glycine betaine-binding periplasmic protein	MRHSVLFATAFATLISTQTFAADLPGKGITVNPVQSTITEETFQTLLVSR...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682