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- ChemComp-3C1: 4-ethyl-3,4-dihydro-2H-pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide -

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Basic information

EntryDatabase: PDB chemical components / ID: 3C1
NameName: 4-ethyl-3,4-dihydro-2H-pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide

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Chemical information

Composition
Formula: C8H11N3O2S / Number of atoms: 25 / Formula weight: 213.257 / Formal charge: 0
Others

4u4s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3C1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4U4S
History
Create componentJul 25, 2014
Other modificationJul 25, 2014
Modify descriptorSep 5, 2014
Initial releaseNov 19, 2014
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 12.01O=S2(=O)c1cnccc1N(CN2)CC
CACTVS 3.385CCN1CN[S](=O)(=O)c2cnccc12
OpenEye OEToolkits 1.9.2CCN1CNS(=O)(=O)c2c1ccnc2

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SMILES CANONICAL

CACTVS 3.385CCN1CN[S](=O)(=O)c2cnccc12
OpenEye OEToolkits 1.9.2CCN1CNS(=O)(=O)c2c1ccnc2

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InChI

InChI 1.03InChI=1S/C8H11N3O2S/c1-2-11-6-10-14(12,13)8-5-9-4-3-7(8)11/h3-5,10H,2,6H2,1H3

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InChIKey

InChI 1.03QAUSQKIKGJNUAS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-ethyl-3,4-dihydro-2H-pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
OpenEye OEToolkits 1.9.24-ethyl-2,3-dihydropyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide

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PDB entries

Showing all 1 items

PDB-4u4s:
Crystal structure of the GluA2 ligand-binding domain (S1S2J-L483Y-N754S) in complex with glutamate and BPAM25 at 1.90 A resolution.

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