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- ChemComp-9C0: 9-(4-~{tert}-butylphenyl)-3,4-dihydropyrido[2,1-c][1,2,4]thiadiaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9C0
NameName: 9-(4-~{tert}-butylphenyl)-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide

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Chemical information

Composition
Formula: C17H20N2O2S / Number of atoms: 42 / Formula weight: 316.418 / Formal charge: 0
Others

5zg1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9C0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZG1
History
Create componentMar 9, 2018
Initial releaseJan 16, 2019
External linksUniChem / ChemSpider / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)(C)c1ccc(cc1)C2=CC=CN3CC[S](=O)(=O)N=C23
OpenEye OEToolkits 2.0.6CC(C)(C)c1ccc(cc1)C2=CC=CN3C2=NS(=O)(=O)CC3

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)c1ccc(cc1)C2=CC=CN3CC[S](=O)(=O)N=C23
OpenEye OEToolkits 2.0.6CC(C)(C)c1ccc(cc1)C2=CC=CN3C2=NS(=O)(=O)CC3

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InChI

InChI 1.03InChI=1S/C17H20N2O2S/c1-17(2,3)14-8-6-13(7-9-14)15-5-4-10-19-11-12-22(20,21)18-16(15)19/h4-10H,11-12H2,1-3H3

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InChIKey

InChI 1.03NFUZLMGYOAJDAK-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.69-(4-~{tert}-butylphenyl)-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide

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PDB entries

Showing all 2 items

PDB-5zg1:
Crystal structure of the GluA2o LBD in complex with glutamate and Compound-2

PDB-5zg2:
Crystal structure of the GluA2o LBD in complex with ZK200775 and Compound-2

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