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- ChemComp-6YF: N-[4-(3-chloranyl-4-cyano-phenoxy)-3,5-dimethoxy-phenyl]-1,1,1-tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6YF
NameName: N-[4-(3-chloranyl-4-cyano-phenoxy)-3,5-dimethoxy-phenyl]-1,1,1-tris(fluoranyl)methanesulfonamide

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Chemical information

Composition
Formula: C16H12ClF3N2O5S / Number of atoms: 40 / Formula weight: 436.79 / Formal charge: 0
Others

5a5j

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6YF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5A5J
History
Create componentJun 18, 2015
Initial releaseAug 3, 2016
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

CACTVS 3.385COc1cc(N[S](=O)(=O)C(F)(F)F)cc(OC)c1Oc2ccc(C#N)c(Cl)c2
OpenEye OEToolkits 1.7.6COc1cc(cc(c1Oc2ccc(c(c2)Cl)C#N)OC)NS(=O)(=O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385COc1cc(N[S](=O)(=O)C(F)(F)F)cc(OC)c1Oc2ccc(C#N)c(Cl)c2
OpenEye OEToolkits 1.7.6COc1cc(cc(c1Oc2ccc(c(c2)Cl)C#N)OC)NS(=O)(=O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C16H12ClF3N2O5S/c1-25-13-5-10(22-28(23,24)16(18,19)20)6-14(26-2)15(13)27-11-4-3-9(8-21)12(17)7-11/h3-7,22H,1-2H3

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InChIKey

InChI 1.03LUIIPCXBEHYHFN-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6N-[4-(3-chloranyl-4-cyano-phenoxy)-3,5-dimethoxy-phenyl]-1,1,1-tris(fluoranyl)methanesulfonamide

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PDB entries

Showing all 1 items

PDB-5a5j:
Cytochrome 2C9 P450 inhibitor complex

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