BioLiP

PDB

BioLiP

PDB CCD ID:

A1AS4

Number of entries in BioLiP:

Chemical formula:

C6 H7 B N2 O2

InChI:

InChI=1S/C6H7BN2O2/c8-4-6-5(7(10)11)2-1-3-9-6/h1-4,8,10-11H/b8-4+

InChIKey:

JZTVZSLWTFBPJZ-XBXARRHUSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N=Cc1ncccc1B(O)O
CACTVS 3.385	OB(O)c1cccnc1C=N
OpenEye OEToolkits 2.0.7	B(c1cccnc1C=N)(O)O
OpenEye OEToolkits 2.0.7	[H]/N=C/c1c(cccn1)B(O)O

Name:

[2-(iminomethyl)pyridin-3-yl]boronic 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).