BioLiP

PDB

BioLiP

PDB CCD ID:

105

Number of entries in BioLiP:

Chemical formula:

C12 H12 B Cl N2 O4

InChI:

InChI=1S/C12H12BClN2O4/c1-7-10(12(17)15-6-13(18)19)11(16-20-7)8-4-2-3-5-9(8)14/h2-5,18-19H,6H2,1H3,(H,15,17)

InChIKey:

LSXNXXCBOPILJR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	B(CNC(=O)c1c(onc1c2ccccc2Cl)C)(O)O
ACDLabs 10.04	Clc1ccccc1c2noc(c2C(=O)NCB(O)O)C
CACTVS 3.341	Cc1onc(c2ccccc2Cl)c1C(=O)NCB(O)O

Name:

N-[5-METHYL-3-O-TOLYL-ISOXAZOLE-4-CARBOXYLIC ACID AMIDE] BORONIC ACID;
CLOXACILLIN DERIVATIVE

ChEMBL:

CHEMBL324688

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).