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

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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

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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 / 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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