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- ChemComp-O7B: (3~{a}~{S})-2-[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]-3~{a},4,5,6... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: O7B
NameName: (3~{a}~{S})-2-[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]-3~{a},4,5,6-tetrahydro-3~{H}-benzo[de]isoquinolin-1-one
Synonyms: Palonosetron; Aloxi
Commentmedication, chemotherapy, antagonist*YM

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Chemical information

Composition
Formula: C19H24N2O / Number of atoms: 46 / Formula weight: 296.407 / Formal charge: 0
Others

6y1z

Type: non-polymer / PDB classification: HETAIN / Three letter code: O7B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Y1Z
History
Create componentFeb 17, 2020
Modify synonymsMar 3, 2020
Initial releaseMar 4, 2020
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 3.385O=C1N(C[CH]2CCCc3cccc1c23)[CH]4CN5CCC4CC5
OpenEye OEToolkits 2.0.7c1cc2c3c(c1)C(=O)N(CC3CCC2)C4CN5CCC4CC5

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SMILES CANONICAL

CACTVS 3.385O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]4CN5CCC4CC5
OpenEye OEToolkits 2.0.7c1cc2c3c(c1)C(=O)N(C[C@H]3CCC2)[C@@H]4CN5CCC4CC5

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InChI

InChI 1.03InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1

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InChIKey

InChI 1.03CPZBLNMUGSZIPR-NVXWUHKLSA-N

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PDB entries

Showing all 2 items

PDB-6w1y:
Cryo-EM structure of 5HT3A receptor in presence of Palonosetron

PDB-6y1z:
Mouse serotonin 5HT3 receptor in complex with palonosetron

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