NS3

(3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide

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

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1 entries where NS3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	1
Bond Count	59
Aromatic Bond Count	6

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Chemical Component Summary
Name	(3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
Systematic Name (OpenEye OEToolkits)	(3S)-3-cyclopentyl-6-methyl-7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
Formula	C₁₈ H₂₈ N₄ O₄ S₂
Molecular Weight	428.569
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(c1c(cc2c(c1)S(=O)(=O)NC(N2)C3CCCC3)C)N4CCN(C)CC4
SMILES	CACTVS	3.341	CN1CCN(CC1)[S](=O)(=O)c2cc3c(N[CH](N[S]3(=O)=O)C4CCCC4)cc2C
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc2c(cc1S(=O)(=O)N3CCN(CC3)C)S(=O)(=O)NC(N2)C4CCCC4
Canonical SMILES	CACTVS	3.341	CN1CCN(CC1)[S](=O)(=O)c2cc3c(N[C@@H](N[S]3(=O)=O)C4CCCC4)cc2C
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1cc2c(cc1S(=O)(=O)N3CCN(CC3)C)S(=O)(=O)N[C@H](N2)C4CCCC4
InChI	InChI	1.03	InChI=1S/C18H28N4O4S2/c1-13-11-15-17(27(23,24)20-18(19-15)14-5-3-4-6-14)12-16(13)28(25,26)22-9-7-21(2)8-10-22/h11-12,14,18-20H,3-10H2,1-2H3/t18-/m0/s1
InChIKey	InChI	1.03	CUMKMTBOHBENJI-SFHVURJKSA-N

Drug Info: DrugBank

DrugBank ID	DB08303
Name	(3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
Groups	experimental
Synonyms	(3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 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