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- ChemComp-QKF: [1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-[6-[[5-methyl-3-(6-me... -

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Basic information

EntryDatabase: PDB chemical components / ID: QKF
NameName: [1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-[6-[[5-methyl-3-(6-methylpyridin-3-yl)-1,2-oxazol-4-yl]methoxy]pyridin-3-yl]methanone

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Chemical information

Composition
Formula: C21H22N4O5S / Number of atoms: 53 / Formula weight: 442.488 / Formal charge: 0
Others

8bhi

Type: non-polymer / PDB classification: HETAIN / Three letter code: QKF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BHI
History
Create componentNov 8, 2022
Initial releaseNov 1, 2023
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

CACTVS 3.385Cc1onc(c1COc2ccc(cn2)C(=O)N3CC[S](=O)(=O)CC3)c4ccc(C)nc4
OpenEye OEToolkits 3.1.0.0Cc1ccc(cn1)c2c(c(on2)C)COc3ccc(cn3)C(=O)N4CCS(=O)(=O)CC4

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SMILES CANONICAL

CACTVS 3.385Cc1onc(c1COc2ccc(cn2)C(=O)N3CC[S](=O)(=O)CC3)c4ccc(C)nc4
OpenEye OEToolkits 3.1.0.0Cc1ccc(cn1)c2c(c(on2)C)COc3ccc(cn3)C(=O)N4CCS(=O)(=O)CC4

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InChI

InChI 1.06InChI=1S/C21H22N4O5S/c1-14-3-4-16(11-22-14)20-18(15(2)30-24-20)13-29-19-6-5-17(12-23-19)21(26)25-7-9-31(27,28)10-8-25/h3-6,11-12H,7-10,13H2,1-2H3

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InChIKey

InChI 1.06PGCOYJGVAHWCFP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8bhi:
GABA-A receptor a5 homomer - a5V3 - RO5211223

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