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- ChemComp-QLV: N-{5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-6-methoxypyridin-3-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: QLV
NameName: N-{5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-6-methoxypyridin-3-yl}methanesulfonamide

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Chemical information

Composition
Formula: C15H20F2N2O3S / Number of atoms: 43 / Formula weight: 346.393 / Formal charge: 0
Others

6uyc

Type: non-polymer / PDB classification: HETAIN / Three letter code: QLV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UYC
History
Create componentNov 15, 2019
Initial releaseJun 24, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01c2(cnc(OC)c([C@H]=[C@H]C1CCC(CC1)(F)F)c2)NS(C)(=O)=O
CACTVS 3.385COc1ncc(N[S](C)(=O)=O)cc1C=CC2CCC(F)(F)CC2
OpenEye OEToolkits 2.0.7COc1c(cc(cn1)NS(=O)(=O)C)C=CC2CCC(CC2)(F)F

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SMILES CANONICAL

CACTVS 3.385COc1ncc(N[S](C)(=O)=O)cc1/C=C/C2CCC(F)(F)CC2
OpenEye OEToolkits 2.0.7COc1c(cc(cn1)NS(=O)(=O)C)/C=C/C2CCC(CC2)(F)F

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InChI

InChI 1.03InChI=1S/C15H20F2N2O3S/c1-22-14-12(9-13(10-18-14)19-23(2,20)21)4-3-11-5-7-15(16,17)8-6-11/h3-4,9-11,19H,5-8H2,1-2H3/b4-3+

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InChIKey

InChI 1.03KJXYCXXAVTYSCU-ONEGZZNKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-6-methoxypyridin-3-yl}methanesulfonamide
OpenEye OEToolkits 2.0.7~{N}-[5-[(~{E})-2-[4,4-bis(fluoranyl)cyclohexyl]ethenyl]-6-methoxy-pyridin-3-yl]methanesulfonamide

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PDB entries

Showing all 1 items

PDB-6uyc:
Crystal structure of TEAD2 bound to Compound 2

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