BioLiP

PDB

BioLiP

PDB CCD ID:

YLN

Number of entries in BioLiP:

Chemical formula:

C10 H10 B F6 N4 O2

InChI:

InChI=1S/C10H10BF6N4O2/c1-20-7(3-5(18-20)9(12,13)14)11(22,23)8-4-6(10(15,16)17)19-21(8)2/h3-4,22-23H,1-2H3/q-1

InChIKey:

XCHJAGXOPCFIKR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nc(cc1[B-](O)(O)c2cc(nn2C)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7	[B-](c1cc(nn1C)C(F)(F)F)(c2cc(nn2C)C(F)(F)F)(O)O

Name:

bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-bis(oxidanyl)boranuide

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).