BioLiP

PDB

BioLiP

PDB CCD ID:

A1I6X

Number of entries in BioLiP:

Chemical formula:

C18 H12 Cl2 F3 N3 O

InChI:

InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27)

InChIKey:

LDLMOOXUCMHBMZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1cc(c(n1)C(F)F)C(=O)Nc2ccc(cc2c3ccc(c(c3)Cl)Cl)F
CACTVS 3.385	Cn1cc(C(=O)Nc2ccc(F)cc2c3ccc(Cl)c(Cl)c3)c(n1)C(F)F

Name:

bixafen;
3-[bis(fluoranyl)methyl]-~{N}-[2-(3,4-dichlorophenyl)-4-fluoranyl-phenyl]-1-methyl-pyrazole-4-carboxamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).