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- ChemComp-NS6: (3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: NS6
NameName: (3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide

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Chemical information

Composition
Formula: C18H27N3O4S2 / Number of atoms: 54 / Formula weight: 413.555 / Formal charge: 0
Others

3h6v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NS6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3H6V
History
Create componentApr 27, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=S(=O)(c1ccc2c(c1)S(=O)(=O)NC(C2)C3CCCC3)N4CCN(C)CC4
CACTVS 3.341CN1CCN(CC1)[S](=O)(=O)c2ccc3C[CH](N[S](=O)(=O)c3c2)C4CCCC4
OpenEye OEToolkits 1.5.0CN1CCN(CC1)S(=O)(=O)c2ccc3c(c2)S(=O)(=O)NC(C3)C4CCCC4

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SMILES CANONICAL

CACTVS 3.341CN1CCN(CC1)[S](=O)(=O)c2ccc3C[C@@H](N[S](=O)(=O)c3c2)C4CCCC4
OpenEye OEToolkits 1.5.0CN1CCN(CC1)S(=O)(=O)c2ccc3c(c2)S(=O)(=O)N[C@H](C3)C4CCCC4

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03QZBQVXXESPXFPZ-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide
OpenEye OEToolkits 1.5.0(3R)-3-cyclopentyl-7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-benzo[e][1,2]thiazine 1,1-dioxide

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PDB entries

Showing all 1 items

PDB-3h6v:
Crystal structure of the iGluR2 ligand-binding core (S1S2J-N754S) in complex with glutamate and NS5206 at 2.10 A resolution

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