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- ChemComp-VX7: N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: VX7
NameName: N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide
WikipediaWikipedia - Ivacaftor:

Ivacaftor is a medication used to treat cystic fibrosis in people with certain mutations in the cystic fibrosis transmembrane conductance regulator (CFTR) gene (primarily the G551D mutation), who account for 4–5% cases of cystic fibrosis. It is also included in combination medications, lumacaftor/ivacaftor, tezacaftor/ivacaftor, and elexacaftor/tezacaftor/ivacaftor which are used to treat people with cystic fibrosis.

Ivacaftor was developed by Vertex Pharmaceuticals in conjunction with the Cystic Fibrosis Foundation and is the first medication that treats the underlying cause rather than the symptoms of the disease...

Commentmedication*YM

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Chemical information

Composition
Formula: C24H28N2O3 / Number of atoms: 57 / Formula weight: 392.491 / Formal charge: 0
Others

6o2p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VX7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6O2P
History
Create componentFeb 25, 2019
Modify value orderMar 26, 2019
Initial releaseJun 26, 2019
External linksUniChem / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / Nikkaji / PubChem / 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 12.01O=C2c1ccccc1NC=C2C(Nc3c(cc(c(c3)O)C(C)(C)C)C(C)(C)C)=O
CACTVS 3.385CC(C)(C)c1cc(c(NC(=O)C2=CNc3ccccc3C2=O)cc1O)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(c(cc1NC(=O)C2=CNc3ccccc3C2=O)O)C(C)(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)c1cc(c(NC(=O)C2=CNc3ccccc3C2=O)cc1O)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(c(cc1NC(=O)C2=CNc3ccccc3C2=O)O)C(C)(C)C

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InChI

InChI 1.03InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)

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InChIKey

InChI 1.03PURKAOJPTOLRMP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide
OpenEye OEToolkits 2.0.7~{N}-(2,4-di~{tert}-butyl-5-oxidanyl-phenyl)-4-oxidanylidene-1~{H}-quinoline-3-carboxamide

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PDB entries

Showing all 3 items

PDB-6o2p:
Complex of ivacaftor with cystic fibrosis transmembrane conductance regulator (CFTR)

PDB-7otg:
Structure of ABCB1/P-glycoprotein in the presence of the CFTR potentiator ivacaftor

PDB-8eiq:
The complex of phosphorylated human delta F508 cystic fibrosis transmembrane conductance regulator (CFTR) with Trikafta [elexacaftor (VX-445), tezacaftor (VX-661), ivacaftor (VX-770)] and ATP/Mg

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