SM3

(1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC ACID

Created:	2002-10-23
Last modified:	2024-09-27

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3 entries where SM3 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	1
Bond Count	34
Aromatic Bond Count	11

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Chemical Component Summary
Name	(1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC ACID
Systematic Name (OpenEye OEToolkits)	[(R)-phenyl-(2-thiophen-2-ylethanoylamino)methyl]boronic acid
Formula	C₁₃ H₁₄ B N O₃ S
Molecular Weight	275.131
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC(B(O)O)c1ccccc1)Cc2sccc2
SMILES	CACTVS	3.341	OB(O)[CH](NC(=O)Cc1sccc1)c2ccccc2
SMILES	OpenEye OEToolkits	1.5.0	B(C(c1ccccc1)NC(=O)Cc2cccs2)(O)O
Canonical SMILES	CACTVS	3.341	OB(O)[C@@H](NC(=O)Cc1sccc1)c2ccccc2
Canonical SMILES	OpenEye OEToolkits	1.5.0	B([C@H](c1ccccc1)NC(=O)Cc2cccs2)(O)O
InChI	InChI	1.03	InChI=1S/C13H14BNO3S/c16-12(9-11-7-4-8-19-11)15-13(14(17)18)10-5-2-1-3-6-10/h1-8,13,17-18H,9H2,(H,15,16)/t13-/m0/s1
InChIKey	InChI	1.03	LGJCDEZMANATFA-ZDUSSCGKSA-N

Drug Info: DrugBank

DrugBank ID	DB08552
Name	(1R)-1-(2-thienylacetylamino)-1-phenylmethylboronic acid
Groups	experimental
Description	(1R)-1-(2-thienylacetylamino)-1-phenylmethylboronic acid is a solid. This compound belongs to the benzenes and substituted derivatives. These are aromatic compounds containing at least one benzene ring. This medication targets the protein beta-lactamase.
Synonyms	(1R)-1-(2-thienylacetylamino)-1-phenylmethylboronic acid

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Beta-lactamase	MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIY...	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