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- ChemComp-TKT: (3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-INDOLE-3-CARBOXYLATE -

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Basic information

EntryDatabase: PDB chemical components / ID: TKT
NameName: (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate
Synonyms: TROPISETRON
WikipediaWikipedia - Tropisetron: Tropisetron is a serotonin 5-HT3 receptor antagonist used mainly as an antiemetic to treat nausea and vomiting following chemotherapy, although it has been used experimentally as an analgesic in cases of fibromyalgia.

It was patented in 1982 and approved for medical use in 1992. It is on the World Health Organization's List of Essential Medicines...

Commentchemotherapy, antagonist*YM

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Chemical information

Composition
Formula: C17H20N2O2 / Number of atoms: 41 / Formula weight: 284.353 / Formal charge: 0
Others

2wnc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TKT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WNC
History
Create componentJul 8, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / BindingDB / ChEBI / ChEMBL / CompTox / DrugBank / GtoPharmacology / KEGG_Ligand / Nikkaji / PubChem_TPharma / SureChEMBL / ZINC / ChemSpider / 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 10.04O=C(OC2CC1N(C)C(CC1)C2)c4c3ccccc3nc4
CACTVS 3.352CN1[CH]2CC[CH]1CC(C2)OC(=O)c3c[nH]c4ccccc34
OpenEye OEToolkits 1.6.1CN1C2CCC1CC(C2)OC(=O)c3c[nH]c4c3cccc4

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SMILES CANONICAL

CACTVS 3.352CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)c3c[nH]c4ccccc34
OpenEye OEToolkits 1.6.1CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)c3c[nH]c4c3cccc4

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InChI

InChI 1.03InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+

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InChIKey

InChI 1.03ZNRGQMMCGHDTEI-ITGUQSILSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate
OpenEye OEToolkits 1.6.1[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate

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PDB entries

Showing all 3 items

PDB-2wnc:
Crystal structure of Aplysia ACHBP in complex with tropisetron

PDB-5oaj:
Crystal structure of mutant AChBP in complex with tropisetron (T53F, Q74R, Y110A, I135S, G162E)

PDB-6his:
Mouse serotonin 5-HT3 receptor, tropisetron-bound, T conformation

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