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- ChemComp-XNO: xanomeline -

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Basic information

EntryDatabase: PDB chemical components / ID: XNO
NameName: xanomeline
Synonyms: (5M)-5-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine
Commentmedication, agonist*YM

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Chemical information

Composition
Formula: C14H23N3OS / Number of atoms: 42 / Formula weight: 281.417 / Formal charge: 0
Others

8fx5

Type: non-polymer / PDB classification: HETAIN / Three letter code: XNO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FX5
History
Create componentFeb 3, 2023
Initial releaseSep 13, 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

ACDLabs 12.01CN1CCC=C(C1)c1nsnc1OCCCCCC
CACTVS 3.385CCCCCCOc1nsnc1C2=CCCN(C)C2
OpenEye OEToolkits 2.0.7CCCCCCOc1c(nsn1)C2=CCCN(C2)C

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SMILES CANONICAL

CACTVS 3.385CCCCCCOc1nsnc1C2=CCCN(C)C2
OpenEye OEToolkits 2.0.7CCCCCCOc1c(nsn1)C2=CCCN(C2)C

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InChI

InChI 1.06InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3

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InChIKey

InChI 1.06JOLJIIDDOBNFHW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5M)-5-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine
OpenEye OEToolkits 2.0.73-hexoxy-4-(1-methyl-3,6-dihydro-2~{H}-pyridin-5-yl)-1,2,5-thiadiazole

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PDB entries

Showing all 1 items

PDB-8fx5:
Human M4 muscarinic acetylcholine receptor complex with Gi1 and xanomeline

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