NS6

(3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide

Created:	2009-04-27
Last modified:	2011-06-04

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1 entries where NS6 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	1
Bond Count	57
Aromatic Bond Count	6

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Chemical Component Summary
Name	(3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide
Systematic Name (OpenEye OEToolkits)	(3R)-3-cyclopentyl-7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-benzo[e][1,2]thiazine 1,1-dioxide
Formula	C₁₈ H₂₇ N₃ O₄ S₂
Molecular Weight	413.555
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(c1ccc2c(c1)S(=O)(=O)NC(C2)C3CCCC3)N4CCN(C)CC4
SMILES	CACTVS	3.341	CN1CCN(CC1)[S](=O)(=O)c2ccc3C[CH](N[S](=O)(=O)c3c2)C4CCCC4
SMILES	OpenEye OEToolkits	1.5.0	CN1CCN(CC1)S(=O)(=O)c2ccc3c(c2)S(=O)(=O)NC(C3)C4CCCC4
Canonical SMILES	CACTVS	3.341	CN1CCN(CC1)[S](=O)(=O)c2ccc3C[C@@H](N[S](=O)(=O)c3c2)C4CCCC4
Canonical SMILES	OpenEye OEToolkits	1.5.0	CN1CCN(CC1)S(=O)(=O)c2ccc3c(c2)S(=O)(=O)N[C@H](C3)C4CCCC4
InChI	InChI	1.03	InChI=1S/C18H27N3O4S2/c1-20-8-10-21(11-9-20)27(24,25)16-7-6-15-12-17(14-4-2-3-5-14)19-26(22,23)18(15)13-16/h6-7,13-14,17,19H,2-5,8-12H2,1H3/t17-/m1/s1
InChIKey	InChI	1.03	QZBQVXXESPXFPZ-QGZVFWFLSA-N

Drug Info: DrugBank

DrugBank ID	DB08304
Name	(3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide
Groups	experimental
Synonyms	(3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Glutamate receptor 2	MQKIMHISVLLSPVLWGLIFGVSSNSIQIGGLFPRGADQEYSAFRVGMVQ...	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