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- ChemComp-80V: 4-[6-({4-[(fluorosulfonyl)oxy]phenyl}ethynyl)-4,4-dimethyl-3,4-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: 80V
NameName: 4-[6-({4-[(fluorosulfonyl)oxy]phenyl}ethynyl)-4,4-dimethyl-3,4-dihydroquinolin-1(2H)-yl]-4-oxobutanoic acid

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Chemical information

Composition
Formula: C23H22FNO6S / Number of atoms: 54 / Formula weight: 459.487 / Formal charge: 0
Others

7ry5

Type: non-polymer / PDB classification: HETAIN / Three letter code: 80V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RY5
History
Create componentAug 25, 2021
Initial releaseDec 15, 2021
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 12.01FS(=O)(=O)Oc1ccc(cc1)C#Cc1ccc2c(c1)C(C)(C)CCN2C(=O)CCC(=O)O
CACTVS 3.385CC1(C)CCN(C(=O)CCC(O)=O)c2ccc(cc12)C#Cc3ccc(O[S](F)(=O)=O)cc3
OpenEye OEToolkits 2.0.7CC1(CCN(c2c1cc(cc2)C#Cc3ccc(cc3)OS(=O)(=O)F)C(=O)CCC(=O)O)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)CCN(C(=O)CCC(O)=O)c2ccc(cc12)C#Cc3ccc(O[S](F)(=O)=O)cc3
OpenEye OEToolkits 2.0.7CC1(CCN(c2c1cc(cc2)C#Cc3ccc(cc3)OS(=O)(=O)F)C(=O)CCC(=O)O)C

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InChI

InChI 1.03InChI=1S/C23H22FNO6S/c1-23(2)13-14-25(21(26)11-12-22(27)28)20-10-7-17(15-19(20)23)4-3-16-5-8-18(9-6-16)31-32(24,29)30/h5-10,15H,11-14H2,1-2H3,(H,27,28)

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InChIKey

InChI 1.03OJLXEIKKMUTWLF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[6-({4-[(fluorosulfonyl)oxy]phenyl}ethynyl)-4,4-dimethyl-3,4-dihydroquinolin-1(2H)-yl]-4-oxobutanoic acid
OpenEye OEToolkits 2.0.74-[6-[2-(4-fluorosulfonyloxyphenyl)ethynyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]-4-oxidanylidene-butanoic acid

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PDB entries

Showing all 1 items

PDB-7ry5:
Cellular Retinoic Acid Binding Protein II with Bound Inhibitor 4-[6-({4-[(fluorosulfonyl)oxy]phenyl}ethynyl)-4,4-dimethyl-3,4-dihydroquinolin-1(2H)-yl]-4-oxobutanoic acid

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