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- ChemComp-NS3: (3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: NS3
NameName: (3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide

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Chemical information

Composition
Formula: C18H28N4O4S2 / Number of atoms: 56 / Formula weight: 428.569 / Formal charge: 0
Others

3h6u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NS3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3H6U
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)(c1c(cc2c(c1)S(=O)(=O)NC(N2)C3CCCC3)C)N4CCN(C)CC4
CACTVS 3.341CN1CCN(CC1)[S](=O)(=O)c2cc3c(N[CH](N[S]3(=O)=O)C4CCCC4)cc2C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1S(=O)(=O)N3CCN(CC3)C)S(=O)(=O)NC(N2)C4CCCC4

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SMILES CANONICAL

CACTVS 3.341CN1CCN(CC1)[S](=O)(=O)c2cc3c(N[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](N2)C4CCCC4

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03CUMKMTBOHBENJI-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
OpenEye OEToolkits 1.5.0(3S)-3-cyclopentyl-6-methyl-7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide

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PDB entries

Showing all 1 items

PDB-3h6u:
Crystal structure of the iGluR2 ligand-binding core (S1S2J-N754S) in complex with glutamate and NS1493 at 1.85 A resolution

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