BioLiP

PDB

BioLiP

PDB CCD ID:

ZA2

Number of entries in BioLiP:

Chemical formula:

C8 H10 B Cl N O4

InChI:

InChI=1S/C8H10BClNO4/c10-7-4-2-1-3-6(7)8(12)11-5-9(13,14)15/h1-4,13-15H,5H2,(H,11,12)/q-1

InChIKey:

QHCGFAIMVLWXJG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	O[B-](O)(O)CNC(=O)c1ccccc1Cl
OpenEye OEToolkits 1.6.1	[B-](CNC(=O)c1ccccc1Cl)(O)(O)O

Name:

[(2-CHLOROPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BORON;
2-CHLOROBENZAMIDOMETHYLBORONIC ACID

ZINC:

ZINC000199226722

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).