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- ChemComp-QR3: 2-[[5-methyl-3-(6-methylpyridazin-3-yl)-1,2-oxazol-4-yl]methyl]-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: QR3
NameName: 2-[[5-methyl-3-(6-methylpyridazin-3-yl)-1,2-oxazol-4-yl]methyl]-5-(5-oxa-2-azaspiro[3.5]nonan-2-yl)pyridazin-3-one

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Chemical information

Composition
Formula: C21H24N6O3 / Number of atoms: 54 / Formula weight: 408.454 / Formal charge: 0
Others

8bhq

Type: non-polymer / PDB classification: HETAIN / Three letter code: QR3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BHQ
History
Create componentNov 11, 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(c1CN2N=CC(=CC2=O)N3CC4(CCCCO4)C3)c5ccc(C)nn5
OpenEye OEToolkits 3.1.0.0Cc1ccc(nn1)c2c(c(on2)C)CN3C(=O)C=C(C=N3)N4CC5(C4)CCCCO5

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SMILES CANONICAL

CACTVS 3.385Cc1onc(c1CN2N=CC(=CC2=O)N3CC4(CCCCO4)C3)c5ccc(C)nn5
OpenEye OEToolkits 3.1.0.0Cc1ccc(nn1)c2c(c(on2)C)CN3C(=O)C=C(C=N3)N4CC5(C4)CCCCO5

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InChI

InChI 1.06InChI=1S/C21H24N6O3/c1-14-5-6-18(24-23-14)20-17(15(2)30-25-20)11-27-19(28)9-16(10-22-27)26-12-21(13-26)7-3-4-8-29-21/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3

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InChIKey

InChI 1.06QYKLVMLNXMQKCM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8bhq:
GABA-A receptor a5 homomer - a5V3 - RO7172670

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