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- ChemComp-9C6: 9-(4-phenoxyphenyl)-3,4-dihydro-2H-2lambda~6~-pyrido[2,1-c][1,2,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9C6
NameName: 9-(4-phenoxyphenyl)-3,4-dihydro-2H-2lambda~6~-pyrido[2,1-c][1,2,4]thiadiazine-2,2-dione

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Chemical information

Composition
Formula: C19H16N2O3S / Number of atoms: 41 / Formula weight: 352.407 / Formal charge: 0
Others

5zg3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9C6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZG3
History
Create componentMar 9, 2018
Initial releaseJan 16, 2019
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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

ACDLabs 12.01N41CCS(=O)(=O)N=C1C(c2ccc(cc2)Oc3ccccc3)=CC=C4
CACTVS 3.385O=[S]1(=O)CCN2C=CC=C(c3ccc(Oc4ccccc4)cc3)C2=N1
OpenEye OEToolkits 2.0.6c1ccc(cc1)Oc2ccc(cc2)C3=CC=CN4C3=NS(=O)(=O)CC4

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SMILES CANONICAL

CACTVS 3.385O=[S]1(=O)CCN2C=CC=C(c3ccc(Oc4ccccc4)cc3)C2=N1
OpenEye OEToolkits 2.0.6c1ccc(cc1)Oc2ccc(cc2)C3=CC=CN4C3=NS(=O)(=O)CC4

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InChI

InChI 1.03InChI=1S/C19H16N2O3S/c22-25(23)14-13-21-12-4-7-18(19(21)20-25)15-8-10-17(11-9-15)24-16-5-2-1-3-6-16/h1-12H,13-14H2

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InChIKey

InChI 1.03VKKLOYOLCCDGLD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.019-(4-phenoxyphenyl)-3,4-dihydro-2H-2lambda~6~-pyrido[2,1-c][1,2,4]thiadiazine-2,2-dione
OpenEye OEToolkits 2.0.69-(4-phenoxyphenyl)-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide

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PDB entries

Showing all 1 items

PDB-5zg3:
Crystal structure of the GluA2o LBD in complex with glutamate and TAK-137

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