BioLiP

PDB

BioLiP

PDB CCD ID:

BBN

Number of entries in BioLiP:

Chemical formula:

C8 H8 B N3 O2

InChI:

InChI=1S/C8H8BN3O2/c10-8(13)12-9(14)7-4-2-1-3-6(7)5-11-12/h1-5,14H,(H2,10,13)

InChIKey:

CNLKBXXRSGCDQQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	B1(c2ccccc2C=NN1C(=O)N)O
ACDLabs 12.01	B2(c1c(cccc1)C=NN2C(N)=O)O
CACTVS 3.385	NC(=O)N1N=Cc2ccccc2B1O

Name:

1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carboxamide

ChEMBL:

CHEMBL5186997

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).