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- ChemComp-HKT: 1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonyl-pyrrol-3-yl]-~{N}-me... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: HKT
NameName: 1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonyl-pyrrol-3-yl]-~{N}-methyl-methanamine
Synonyms: Vonoprazan
Commentmedication, antibiotic*YM

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Chemical information

Composition
Formula: C17H16FN3O2S / Number of atoms: 40 / Formula weight: 345.391 / Formal charge: 0
Others

5ylu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HKT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YLU
History
Create componentOct 20, 2017
Initial releaseApr 11, 2018
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / 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 3.385CNCc1cn(c(c1)c2ccccc2F)[S](=O)(=O)c3cccnc3
OpenEye OEToolkits 2.0.6CNCc1cc(n(c1)S(=O)(=O)c2cccnc2)c3ccccc3F

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SMILES CANONICAL

CACTVS 3.385CNCc1cn(c(c1)c2ccccc2F)[S](=O)(=O)c3cccnc3
OpenEye OEToolkits 2.0.6CNCc1cc(n(c1)S(=O)(=O)c2cccnc2)c3ccccc3F

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InChI

InChI 1.03InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3

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InChIKey

InChI 1.03BFDBKMOZYNOTPK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5ylu:
Crystal structure of the gastric proton pump complexed with vonoprazan

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