BioLiP

PDB

BioLiP

PDB CCD ID:

JW8

Number of entries in BioLiP:

Chemical formula:

C9 H12 B N O4 S

InChI:

InChI=1S/C9H12BNO4S/c12-10(13)8-2-4-9(5-3-8)16(14,15)11-6-1-7-11/h2-5,12-13H,1,6-7H2

InChIKey:

IOGLONDWRZETTA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	B(c1ccc(cc1)S(=O)(=O)N2CCC2)(O)O
CACTVS 3.385	OB(O)c1ccc(cc1)[S](=O)(=O)N2CCC2
ACDLabs 12.01	c1(ccc(B(O)O)cc1)S(=O)(N2CCC2)=O

Name:

{4-[(azetidin-1-yl)sulfonyl]phenyl}boronic acid

ZINC:

ZINC000169745098

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).