BioLiP

PDB

BioLiP

PDB CCD ID:

Z06

Number of entries in BioLiP:

Chemical formula:

C9 H11 B N O6

InChI:

InChI=1S/C9H11BNO6/c1-5(12)11-8-3-6(9(13)14)2-7(4-8)10(15,16)17/h2-4,15-17H,1H3,(H,11,12)(H,13,14)/q-1

InChIKey:

ZONDIXDEBAKRPT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CC(=O)Nc1cc(cc(c1)[B-](O)(O)O)C(O)=O
OpenEye OEToolkits 1.6.1	[B-](c1cc(cc(c1)NC(=O)C)C(=O)O)(O)(O)O

Name:

(3-acetamido-5-carboxy-phenyl)-trihydroxy-boron

ZINC:

ZINC000199226870

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).