TDB

6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]DIAZABORININ-1-OL

Created:	1999-07-08
Last modified:	2021-06-23

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

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	0
Bond Count	31
Aromatic Bond Count	5

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Chemical Component Summary
Name	6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]DIAZABORININ-1-OL
Synonyms	Diazaborine
Systematic Name (OpenEye OEToolkits)	1-hydroxy-6-methyl-2-propylsulfonyl-thieno[3,2-d][1,2,3]diazaborinine
Formula	C₉ H₁₃ B N₂ O₃ S₂
Molecular Weight	272.152
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(N1N=Cc2sc(cc2B1O)C)CCC
SMILES	CACTVS	3.341	CCC[S](=O)(=O)N1N=Cc2sc(C)cc2B1O
SMILES	OpenEye OEToolkits	1.5.0	B1(c2cc(sc2C=NN1S(=O)(=O)CCC)C)O
Canonical SMILES	CACTVS	3.341	CCC[S](=O)(=O)N1N=Cc2sc(C)cc2B1O
Canonical SMILES	OpenEye OEToolkits	1.5.0	B1(c2cc(sc2C=NN1S(=O)(=O)CCC)C)O
InChI	InChI	1.03	InChI=1S/C9H13BN2O3S2/c1-3-4-17(14,15)12-10(13)8-5-7(2)16-9(8)6-11-12/h5-6,13H,3-4H2,1-2H3
InChIKey	InChI	1.03	TVXLILKNSPCVRB-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB08605
Name	6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]DIAZABORININ-1-OL
Groups	experimental
Synonyms	6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]DIAZABORININ-1-OL

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
2,4-dienoyl-CoA reductase, mitochondrial	MKLPARVFFTLGSRLPCGLAPRRFFSYGTKILYQNTEALQSKFFSPLQKA...	unknown
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