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- ChemComp-NS7: (3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: NS7
NameName: (3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide

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Chemical information

Composition
Formula: C19H29N3O4S2 / Number of atoms: 57 / Formula weight: 427.581 / Formal charge: 0
Others

3h6w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NS7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3H6W
History
Create componentApr 27, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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)(c1c(cc2c(c1)S(=O)(=O)NC(C2)C3CCCC3)C)N4CCN(C)CC4
CACTVS 3.341CN1CCN(CC1)[S](=O)(=O)c2cc3c(C[CH](N[S]3(=O)=O)C4CCCC4)cc2C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1S(=O)(=O)N3CCN(CC3)C)S(=O)(=O)NC(C2)C4CCCC4

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SMILES CANONICAL

CACTVS 3.341CN1CCN(CC1)[S](=O)(=O)c2cc3c(C[C@@H](N[S]3(=O)=O)C4CCCC4)cc2C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1S(=O)(=O)N3CCN(CC3)C)S(=O)(=O)N[C@H](C2)C4CCCC4

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InChI

InChI 1.03InChI=1S/C19H29N3O4S2/c1-14-11-16-12-17(15-5-3-4-6-15)20-27(23,24)19(16)13-18(14)28(25,26)22-9-7-21(2)8-10-22/h11,13,15,17,20H,3-10,12H2,1-2H3/t17-/m1/s1

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InChIKey

InChI 1.03KQAGZLQCEURCKJ-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide
OpenEye OEToolkits 1.5.0(3R)-3-cyclopentyl-6-methyl-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-3h6w:
Crystal structure of the iGluR2 ligand-binding core (S1S2J-N754S) in complex with glutamate and NS5217 at 1.50 A resolution

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