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- ChemComp-QET: [5-fluoranyl-6-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-[5-methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: QET
NameName: [5-fluoranyl-6-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[2,2,3,3,3-pentakis(fluoranyl)propoxy]phenyl]methanone

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Chemical information

Composition
Formula: C24H23F6NO6S / Number of atoms: 61 / Formula weight: 567.498 / Formal charge: 0
Others

6zbv

Type: non-polymer / PDB classification: HETAIN / Three letter code: QET / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZBV
History
Create componentJun 10, 2020
Initial releaseMar 17, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[S](=O)(=O)c1ccc(OCC(F)(F)C(F)(F)F)c(c1)C(=O)N2Cc3cc(F)c(OC4CCOCC4)cc3C2
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1ccc(c(c1)C(=O)N2Cc3cc(c(cc3C2)F)OC4CCOCC4)OCC(C(F)(F)F)(F)F

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SMILES CANONICAL

CACTVS 3.385C[S](=O)(=O)c1ccc(OCC(F)(F)C(F)(F)F)c(c1)C(=O)N2Cc3cc(F)c(OC4CCOCC4)cc3C2
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1ccc(c(c1)C(=O)N2Cc3cc(c(cc3C2)F)OC4CCOCC4)OCC(C(F)(F)F)(F)F

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InChI

InChI 1.03InChI=1S/C24H23F6NO6S/c1-38(33,34)17-2-3-20(36-13-23(26,27)24(28,29)30)18(10-17)22(32)31-11-14-8-19(25)21(9-15(14)12-31)37-16-4-6-35-7-5-16/h2-3,8-10,16H,4-7,11-13H2,1H3

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InChIKey

InChI 1.03FARKUFWPLXRSDR-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-6zbv:
Inward-open structure of human glycine transporter 1 in complex with a benzoylisoindoline inhibitor and sybody Sb_GlyT1#7

PDB-6zpl:
Inward-open structure of human glycine transporter 1 in complex with a benzoylisoindoline inhibitor, sybody Sb_GlyT1#7 and bound Na and Cl ions.

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