BJI

1(R)-1-ACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC ACID

Created:	2000-04-17
Last modified:	2024-09-27

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1 entries where BJI is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	1
Bond Count	32
Aromatic Bond Count	6

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Chemical Component Summary
Name	1(R)-1-ACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC ACID
Systematic Name (OpenEye OEToolkits)	3-[(2R)-2-acetamido-2-(dihydroxyboranyl)ethyl]benzoic acid
Formula	C₁₁ H₁₄ B N O₅
Molecular Weight	251.044
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c1cc(ccc1)CC(NC(=O)C)B(O)O
SMILES	CACTVS	3.341	CC(=O)N[CH](Cc1cccc(c1)C(O)=O)B(O)O
SMILES	OpenEye OEToolkits	1.5.0	B(C(Cc1cccc(c1)C(=O)O)NC(=O)C)(O)O
Canonical SMILES	CACTVS	3.341	CC(=O)N[C@@H](Cc1cccc(c1)C(O)=O)B(O)O
Canonical SMILES	OpenEye OEToolkits	1.5.0	B([C@H](Cc1cccc(c1)C(=O)O)NC(=O)C)(O)O
InChI	InChI	1.03	InChI=1S/C11H14BNO5/c1-7(14)13-10(12(17)18)6-8-3-2-4-9(5-8)11(15)16/h2-5,10,17-18H,6H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKey	InChI	1.03	OBZSRKUYUGJGIM-JTQLQIEISA-N

Drug Info: DrugBank

DrugBank ID	DB02614
Name	1(R)-1-Acetamido-2-(3-Carboxyphenyl)Ethyl Boronic Acid
Groups	experimental
Synonyms	1(R)-1-Acetamido-2-(3-Carboxyphenyl)Ethyl Boronic Acid

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Beta-lactamase TEM	MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLN...	unknown
Beta-lactamase TEM	MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLN...	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