BioLiP

PDB

BioLiP

PDB CCD ID:

XZC

Number of entries in BioLiP:

Chemical formula:

C23 H23 B N O5

InChI:

InChI=1S/C23H23BNO5/c1-29-21-10-4-7-18(14-21)17-6-3-9-20(13-17)25-22(26)12-11-16-5-2-8-19-15-30-24(27,28)23(16)19/h2-10,13-14,27-28H,11-12,15H2,1H3,(H,25,26)/q-1

InChIKey:

LRDSFIWPZRLGRJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cccc(c1)c2cccc(NC(=O)CCc3cccc4CO[B-](O)(O)c34)c2
OpenEye OEToolkits 2.0.7	[B-]1(c2c(cccc2CCC(=O)Nc3cccc(c3)c4cccc(c4)OC)CO1)(O)O

Name:

3-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-5-yl]-~{N}-[3-(3-methoxyphenyl)phenyl]propanamide

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).