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- ChemComp-6QE: ~{N}-[[4-[5-[[2,3-bis(fluoranyl)phenoxy]methyl]-3-methyl-1,2-oxaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6QE
NameName: ~{N}-[[4-[5-[[2,3-bis(fluoranyl)phenoxy]methyl]-3-methyl-1,2-oxazol-4-yl]phenyl]methyl]-1-methyl-cyclopropane-1-sulfonamide

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Chemical information

Composition
Formula: C22H22F2N2O4S / Number of atoms: 53 / Formula weight: 448.483 / Formal charge: 0
Others

5l7g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6QE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5L7G
History
Create componentJun 3, 2016
Initial releaseDec 7, 2016
External linksUniChem / ChemSpider / PubChem / 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 3.385Cc1noc(COc2cccc(F)c2F)c1c3ccc(CN[S](=O)(=O)C4(C)CC4)cc3
OpenEye OEToolkits 2.0.5Cc1c(c(on1)COc2cccc(c2F)F)c3ccc(cc3)CNS(=O)(=O)C4(CC4)C

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SMILES CANONICAL

CACTVS 3.385Cc1noc(COc2cccc(F)c2F)c1c3ccc(CN[S](=O)(=O)C4(C)CC4)cc3
OpenEye OEToolkits 2.0.5Cc1c(c(on1)COc2cccc(c2F)F)c3ccc(cc3)CNS(=O)(=O)C4(CC4)C

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InChI

InChI 1.03InChI=1S/C22H22F2N2O4S/c1-14-20(19(30-26-14)13-29-18-5-3-4-17(23)21(18)24)16-8-6-15(7-9-16)12-25-31(27,28)22(2)10-11-22/h3-9,25H,10-13H2,1-2H3

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InChIKey

InChI 1.03NZZCTDUINJLZLM-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5~{N}-[[4-[5-[[2,3-bis(fluoranyl)phenoxy]methyl]-3-methyl-1,2-oxazol-4-yl]phenyl]methyl]-1-methyl-cyclopropane-1-sulfonamide

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PDB entries

Showing all 1 items

PDB-5l7g:
MCR IN COMPLEX WITH ligand

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