BioLiP

PDB

BioLiP

PDB CCD ID:

VAV

Number of entries in BioLiP:

Chemical formula:

C5 H5 B F3 N2 O2

InChI:

InChI=1S/C5H5BF3N2O2/c1-11-4(6(12)13)2-3(10-11)5(7,8)9/h2,12H,1H3

InChIKey:

UDAOUUNFYISEGU-UHFFFAOYSA-N

SMILES:

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

Name:

[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-oxidanyl-oxidanylidene-boron

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).