BioLiP

PDB

BioLiP

PDB CCD ID:

P1K

Number of entries in BioLiP:

Chemical formula:

C6 H11 B F3 N4 O7 P S

InChI:

InChI=1S/C6H11BF3N4O7PS/c8-6(9,10)3-23(19,20)11-1-5-2-14(13-12-5)4-7(15)21-22(16,17)18/h2,11,15H,1,3-4H2,(H2,16,17,18)

InChIKey:

VRNTWRQJSAWSEY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OB(Cn1cc(CN[S](=O)(=O)CC(F)(F)F)nn1)O[P](O)(O)=O
OpenEye OEToolkits 2.0.7	B(Cn1cc(nn1)CNS(=O)(=O)CC(F)(F)F)(O)OP(=O)(O)O

Name:

phosphonooxy-[[4-[[2,2,2-tris(fluoranyl)ethylsulfonylamino]methyl]-1,2,3-triazol-1-yl]methyl]borinic acid

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).