NDT

2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1-OL

Created:	1999-07-08
Last modified:	2011-06-04

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

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	1
Bond Count	36
Aromatic Bond Count	12

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Chemical Component Summary
Name	2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1-OL
Systematic Name (OpenEye OEToolkits)	(2R)-1-hydroxy-2-(4-methylphenyl)sulfonyl-2,3,1-benzodiazaborinine
Formula	C₁₄ H₁₃ B N₂ O₃ S
Molecular Weight	300.141
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(N2N=Cc1c(cccc1)B2O)c3ccc(cc3)C
SMILES	CACTVS	3.341	Cc1ccc(cc1)[S](=O)(=O)N2N=Cc3ccccc3B2O
SMILES	OpenEye OEToolkits	1.5.0	B1(c2ccccc2C=NN1S(=O)(=O)c3ccc(cc3)C)O
Canonical SMILES	CACTVS	3.341	Cc1ccc(cc1)[S](=O)(=O)N2N=Cc3ccccc3B2O
Canonical SMILES	OpenEye OEToolkits	1.5.0	B1(c2ccccc2C=N[N@@]1S(=O)(=O)c3ccc(cc3)C)O
InChI	InChI	1.03	InChI=1S/C14H13BN2O3S/c1-11-6-8-13(9-7-11)21(19,20)17-15(18)14-5-3-2-4-12(14)10-16-17/h2-10,18H,1H3
InChIKey	InChI	1.03	UQIDNSKBUXCODH-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB08265
Name	2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1-OL
Groups	experimental
Synonyms	2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1-OL

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI	MGFLSGKRILVTGVASKLSIAYGIAQAMHREGAELAFTYQNDKLKGRVEE...	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