CB4

PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE

Created:	2001-04-16
Last modified:	2024-09-27

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4 entries where CB4 is found as a standalone ligand10 entries where CB4 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	37
Aromatic Bond Count	5

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Chemical Component Summary
Name	PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE
Systematic Name (OpenEye OEToolkits)	2-[[1-(2-amino-1,3-thiazol-4-yl)-2-(dihydroxyboranylmethylamino)-2-oxo-ethylidene]amino]oxy-2-methyl-propanoic acid
Formula	C₁₀ H₁₅ B N₄ O₆ S
Molecular Weight	330.125
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(O\N=C(\c1nc(sc1)N)C(=O)NCB(O)O)(C)C
SMILES	CACTVS	3.341	CC(C)(ON=C(C(=O)NCB(O)O)c1csc(N)n1)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	B(CNC(=O)C(=NOC(C)(C)C(=O)O)c1csc(n1)N)(O)O
Canonical SMILES	CACTVS	3.341	CC(C)(O\N=C(/C(=O)NCB(O)O)c1csc(N)n1)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	B(CNC(=O)C(=NOC(C)(C)C(=O)O)c1csc(n1)N)(O)O
InChI	InChI	1.03	InChI=1S/C10H15BN4O6S/c1-10(2,8(17)18)21-15-6(5-3-22-9(12)14-5)7(16)13-4-11(19)20/h3,19-20H,4H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)/b15-6-
InChIKey	InChI	1.03	ZECCQELUYUPTSB-UUASQNMZSA-N

Drug Info: DrugBank

DrugBank ID	DB04035
Name	Ceftazidime BATSI
Groups	experimental
Synonyms	Ceftazidime BATSI

Drug Targets

Name	Target Sequence	Pharmacological Action
Beta-lactamase	MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIY...	unknown
Beta-lactamase TEM	MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLN...	unknown
Beta-lactamase CTX-M	MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGV...	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