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- ChemComp-S6W: fipronil -

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Basic information

EntryDatabase: PDB chemical components / ID: S6W
NameName: fipronil
Synonyms: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile; 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H- ...Synonyms: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile; 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile; 5-amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cyano-4-trifluoromethylsulphinyl pyrazole; 5-azanyl-1-[2,6-bis(chloranyl)-4-(trifluoromethyl)phenyl]-4-[(~{R})-trifluoromethylsulfinyl]pyrazole-3-carbonitrile

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Chemical information

Composition
Formula: C12H4Cl2F6N4OS / Number of atoms: 30 / Formula weight: 437.148 / Formal charge: 0
Others

7axd

Type: non-polymer / PDB classification: HETAIN / Three letter code: S6W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AXD
History
Create componentNov 10, 2020
Modify synonymsNov 13, 2020
Initial releaseJan 13, 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

CACTVS 3.385Nc1n(nc(C#N)c1[S](=O)C(F)(F)F)c2c(Cl)cc(cc2Cl)C(F)(F)F
OpenEye OEToolkits 2.0.7c1c(cc(c(c1Cl)n2c(c(c(n2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Nc1n(nc(C#N)c1[S@@](=O)C(F)(F)F)c2c(Cl)cc(cc2Cl)C(F)(F)F
OpenEye OEToolkits 2.0.7c1c(cc(c(c1Cl)n2c(c(c(n2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2/t26-/m1/s1

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InChIKey

InChI 1.03ZOCSXAVNDGMNBV-AREMUKBSSA-N

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PDB entries

Showing all 1 items

PDB-7axd:
Crystal structure of the hPXR-LBD in complex with fipronil

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