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- ChemComp-QI0: Basmisanil -

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Basic information

EntryDatabase: PDB chemical components / ID: QI0
NameName: Basmisanil
Synonyms: [1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyridin-3-yl]methanone

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Chemical information

Composition
Formula: C21H20FN3O5S / Number of atoms: 51 / Formula weight: 445.464 / Formal charge: 0
Others

8bh2
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: QI0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BH2
History
Create componentOct 29, 2022
Modify formulaMay 15, 2023
Modify synonymsOct 23, 2023
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(F)cc4
OpenEye OEToolkits 2.0.7Cc1c(c(no1)c2ccc(cc2)F)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(F)cc4
OpenEye OEToolkits 2.0.7Cc1c(c(no1)c2ccc(cc2)F)COc3ccc(cn3)C(=O)N4CCS(=O)(=O)CC4

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InChI

InChI 1.06InChI=1S/C21H20FN3O5S/c1-14-18(20(24-30-14)15-2-5-17(22)6-3-15)13-29-19-7-4-16(12-23-19)21(26)25-8-10-31(27,28)11-9-25/h2-7,12H,8-11,13H2,1H3

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InChIKey

InChI 1.06VCGRFBXVSFAGGA-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8bha:
GABA-A receptor a5 homomer - a5V3 - Basmisanil - HR

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