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BioLiP

PDB CCD ID: S6W
Number of entries in BioLiP: 1
Chemical formula: C12 H4 Cl2 F6 N4 O S
InChI: InChI=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
InChIKey: ZOCSXAVNDGMNBV-AREMUKBSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1n(nc(C#N)c1[S](=O)C(F)(F)F)c2c(Cl)cc(cc2Cl)C(F)(F)F
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
Name:fipronil;
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
ZINC: ZINC000001532157
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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