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- ChemComp-UYX: 3-[2-[4-(4-fluorophenyl)carbonylpiperidin-1-yl]ethyl]-1~{H}-quina... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: UYX
NameName: 3-[2-[4-(4-fluorophenyl)carbonylpiperidin-1-yl]ethyl]-1~{H}-quinazoline-2,4-dione

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Chemical information

Composition
Formula: C22H22FN3O3 / Number of atoms: 51 / Formula weight: 395.427 / Formal charge: 0
Others

8jt9

Type: non-polymer / PDB classification: HETAIN / Three letter code: UYX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8JT9
History
Create componentJun 27, 2023
Initial releaseNov 29, 2023
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / ZINC / 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 3.385Fc1ccc(cc1)C(=O)C2CCN(CC2)CCN3C(=O)Nc4ccccc4C3=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)N(C(=O)N2)CCN3CCC(CC3)C(=O)c4ccc(cc4)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(cc1)C(=O)C2CCN(CC2)CCN3C(=O)Nc4ccccc4C3=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)N(C(=O)N2)CCN3CCC(CC3)C(=O)c4ccc(cc4)F

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InChI

InChI 1.06InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)

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InChIKey

InChI 1.06FPCCSQOGAWCVBH-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8jt9:
Human VMAT2 complex with ketanserin

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