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- ChemComp-IUD: Paltusotine -

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Basic information

EntryDatabase: PDB chemical components / ID: IUD
NameName: Paltusotine
Synonyms: 3-[4-(4-azanylpiperidin-1-yl)-3-[3,5-bis(fluoranyl)phenyl]quinolin-6-yl]-2-oxidanyl-benzenecarbonitrile
Commentmedication, agonist*YM

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Chemical information

Composition
Formula: C27H22F2N4O / Number of atoms: 56 / Formula weight: 456.487 / Formal charge: 0
Others

7yac

Type: non-polymer / PDB classification: HETAD / Three letter code: IUD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7YAC
History
Create componentJul 14, 2022
Initial releaseApr 19, 2023
Modify nameSep 15, 2023
External linksUniChem / ChemSpider / BindingDB / DrugBank / PubChem / SureChEMBL / 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 3.385NC1CCN(CC1)c2c(cnc3ccc(cc23)c4cccc(C#N)c4O)c5cc(F)cc(F)c5
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)c2ccc3c(c2)c(c(cn3)c4cc(cc(c4)F)F)N5CCC(CC5)N)O)C#N

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SMILES CANONICAL

CACTVS 3.385NC1CCN(CC1)c2c(cnc3ccc(cc23)c4cccc(C#N)c4O)c5cc(F)cc(F)c5
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)c2ccc3c(c2)c(c(cn3)c4cc(cc(c4)F)F)N5CCC(CC5)N)O)C#N

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InChI

InChI 1.06InChI=1S/C27H22F2N4O/c28-19-10-18(11-20(29)13-19)24-15-32-25-5-4-16(22-3-1-2-17(14-30)27(22)34)12-23(25)26(24)33-8-6-21(31)7-9-33/h1-5,10-13,15,21,34H,6-9,31H2

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InChIKey

InChI 1.06GHILNKWBALQPDP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7yac:
Paltusotine-bound SSTR2-Gi complex

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