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- ChemComp-OIJ: 5-[2-(4-fluorophenyl)-7-(4-oxidanylpiperidin-1-yl)pyrazolo[1,5-c]... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: OIJ
NameName: 5-[2-(4-fluorophenyl)-7-(4-oxidanylpiperidin-1-yl)pyrazolo[1,5-c]pyrimidin-3-yl]-1,3-dihydroindol-2-one

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Chemical information

Composition
Formula: C25H22FN5O2 / Number of atoms: 55 / Formula weight: 443.473 / Formal charge: 0
Others

8ayl

Type: non-polymer / PDB classification: HETAIN / Three letter code: OIJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AYL
History
Create componentSep 8, 2022
Initial releaseApr 19, 2023
Modify formulaMay 15, 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 3.385OC1CCN(CC1)c2nccc3n2nc(c4ccc(F)cc4)c3c5ccc6NC(=O)Cc6c5
OpenEye OEToolkits 2.0.7c1cc(ccc1c2c(c3ccnc(n3n2)N4CCC(CC4)O)c5ccc6c(c5)CC(=O)N6)F

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SMILES CANONICAL

CACTVS 3.385OC1CCN(CC1)c2nccc3n2nc(c4ccc(F)cc4)c3c5ccc6NC(=O)Cc6c5
OpenEye OEToolkits 2.0.7c1cc(ccc1c2c(c3ccnc(n3n2)N4CCC(CC4)O)c5ccc6c(c5)CC(=O)N6)F

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InChI

InChI 1.06InChI=1S/C25H22FN5O2/c26-18-4-1-15(2-5-18)24-23(16-3-6-20-17(13-16)14-22(33)28-20)21-7-10-27-25(31(21)29-24)30-11-8-19(32)9-12-30/h1-7,10,13,19,32H,8-9,11-12,14H2,(H,28,33)

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InChIKey

InChI 1.06UWIJVELUZWBFEU-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-8ayl:
Resting state GluA1/A2 AMPA receptor in complex with TARP gamma 8 and ligand JNJ-61432059

PDB-8ayo:
Open state GluA1/A2 AMPA receptor in complex with TARP gamma 8 and ligand JNJ-61432059

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