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- ChemComp-S7Y: alosetron -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: S7Y
NameName: alosetron
Synonyms: 5-methyl-2-[(4-methyl-1~{H}-imidazol-5-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one
Commentantagonist*YM

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Chemical information

Composition
Formula: C17H18N4O / Number of atoms: 40 / Formula weight: 294.351 / Formal charge: 0
Others

6w1j

Type: non-polymer / PDB classification: HETAIN / Three letter code: S7Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6W1J
History
Create componentMar 5, 2020
Initial releaseJan 13, 2021
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / 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 3.385Cn1c2CCN(Cc3[nH]cnc3C)C(=O)c2c4ccccc14
OpenEye OEToolkits 2.0.7Cc1c([nH]cn1)CN2CCc3c(c4ccccc4n3C)C2=O

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SMILES CANONICAL

CACTVS 3.385Cn1c2CCN(Cc3[nH]cnc3C)C(=O)c2c4ccccc14
OpenEye OEToolkits 2.0.7Cc1c([nH]cn1)CN2CCc3c(c4ccccc4n3C)C2=O

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InChI

InChI 1.03InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)

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InChIKey

InChI 1.03JSWZEAMFRNKZNL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6w1j:
Cryo-EM structure of 5HT3A receptor in presence of Alosetron

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