BioLiP

PDB

BioLiP

PDB CCD ID:

SZI

Number of entries in BioLiP:

Chemical formula:

C17 H14 B F6 N2 O3 S

InChI:

InChI=1S/C17H14BF6N2O3S/c19-16(20,21)11-6-5-10(12(7-11)17(22,23)24)8-26-14-4-2-1-3-13(14)25-15(26)30-9-18(27,28)29/h1-7,27-29H,8-9H2

InChIKey:

KHOQXIARLAATHE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[B](O)(O)CSc1nc2ccccc2n1Cc3ccc(cc3C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7	B(CSc1nc2ccccc2n1Cc3ccc(cc3C(F)(F)F)C(F)(F)F)(O)(O)O

Name:

[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]sulfanylmethyl-$l^{3}-oxidanyl-bis(oxidanyl)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).