BAL

BETA-ALANINE

Created:	1999-07-08
Last modified:	2024-09-27

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12 entries where BAL is found as a standalone ligand3 entries where BAL is covalently linked to polymer or other heterogen groups 58 entries where BAL is found in a polymer sequence

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Chemical Details
Formal Charge	0
Atom Count	13
Chiral Atom Count	0
Bond Count	12
Aromatic Bond Count	0

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Chemical Component Summary
Name	BETA-ALANINE
Systematic Name (OpenEye OEToolkits)	3-azanylpropanoic acid
Formula	C₃ H₇ N O₂
Molecular Weight	89.093
Type	PEPTIDE-LIKE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCN
SMILES	CACTVS	3.370	NCCC(O)=O
SMILES	OpenEye OEToolkits	1.7.0	C(CN)C(=O)O
Canonical SMILES	CACTVS	3.370	NCCC(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.0	C(CN)C(=O)O
InChI	InChI	1.03	InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
InChIKey	InChI	1.03	UCMIRNVEIXFBKS-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB03107
Name	beta-Alanine
Groups	experimental
Description	beta-Alanine is an amino acid formed in vivo by the degradation of [dihydrouracil] and [carnosine]. Since neuronal uptake and neuronal receptor sensitivity to beta-alanine have been demonstrated, the compound may be a false transmitter replacing GAMMA-AMINOBUTYRIC ACID. A rare genetic disorder, hyper-beta-alaninemia, has been reported.
Synonyms	3-aminopropanoic acid β-alanine ω-aminopropionic acid beta-Alanine 3-aminopropionic acid β-aminopropionic acid
Categories	Alanine Amino Acids Amino Acids, Peptides, and Proteins
CAS number	107-95-9

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Pantothenate synthetase	MTIPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLAL...	unknown
Monocarboxylate transporter 10	MVLSQEEPDSARGTSEAQPLGPAPTGAAPPPGPGPSDSPEAAVEKVEVEL...	unknown	substrate

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

Related Resource References

Resource Name	Reference
PubChem	239, 4755801
ChEMBL	CHEMBL297569
ChEBI	CHEBI:16958, CHEBI:57966
CCDC/CSD	NUWGUK, NUWGOE, NUWGIY, BALNIN06, NAYLUV, BALNIN07, NAYLOP, BALNIN08, MIFRAU, LUNKEK, NUWGAQ, TIJMEE, AJIQES, BALNIN02, CUKCET, BEHXIV01, QUCROY, BALNIN01, JAFHON, MIFRAU01, EDASUX, KILHOF, KUXWIM, RAHGEO, PIJNOL, HUJQIM, QEVHOO, AJIRAP, AJIQAO, BAWQIZ, VAGVEF, NUWGEU, TEMVAL, AJIKUC, AJILIR, UKELUR, BALNIN03, BALACF, ABEQUU, RAYVOE, HUJPOR, BALNIN05, ELIGEO, MACMOW, MIFRAU02, ILIZIP
COD	7205613, 7219427, 7219428, 7219430, 7219429