BioLiP

PDB

BioLiP

PDB CCD ID:

HCH

Number of entries in BioLiP:

Chemical formula:

C9 H8 B O5 S

InChI:

InChI=1S/C9H8BO5S/c11-9(12)6-3-1-2-5-4-7(10(13,14)15)16-8(5)6/h1-4,13-15H,(H,11,12)/q-1

InChIKey:

RPQQLQILJXVZRU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1cccc2cc(sc12)[B-](O)(O)O
OpenEye OEToolkits 2.0.6	[B-](c1cc2cccc(c2s1)C(=O)O)(O)(O)O

Name:

(7-carboxy-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).