BioLiP

PDB

BioLiP

PDB CCD ID:

H9E

Number of entries in BioLiP:

Chemical formula:

C9 H9 B Br O3 S

InChI:

InChI=1S/C9H9BBrO3S/c11-5-6-1-2-8-7(3-6)4-9(15-8)10(12,13)14/h1-4,12-14H,5H2/q-1

InChIKey:

YBCAXTUNRJBXIK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[B-](O)(O)c1sc2ccc(CBr)cc2c1
OpenEye OEToolkits 2.0.7	[B-](c1cc2cc(ccc2s1)CBr)(O)(O)O

Name:

[5-(bromomethyl)-1-benzothiophen-2-yl]-tris(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).