BioLiP

PDB

BioLiP

PDB CCD ID:

A1EG0

Number of entries in BioLiP:

Chemical formula:

C12 H11 B N2 O5

InChI:

InChI=1S/C12H11BN2O5/c16-12(17)10-8(6-15-5-1-4-14-15)2-3-9-11(10)20-13(18)7-19-9/h1-5,18H,6-7H2,(H,16,17)

InChIKey:

VHKIDNUOLGPNSF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	B1(COc2ccc(c(c2O1)C(=O)O)Cn3cccn3)O
CACTVS 3.385	OB1COc2ccc(Cn3cccn3)c(C(O)=O)c2O1

Name:

2-oxidanyl-7-(pyrazol-1-ylmethyl)-3~{H}-1,4,2-benzodioxaborinine-8-carboxylic 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).