BioLiP

PDB

BioLiP

PDB CCD ID:

UGZ

Number of entries in BioLiP:

Chemical formula:

C25 H27 Cl N2 O5 S

InChI:

InChI=1S/C25H27ClN2O5S/c1-31-23-14-17(6-7-19(23)16-27-10-11-28-34(2,29)30)20-4-3-5-21(25(20)26)18-8-9-22-24(15-18)33-13-12-32-22/h3-9,14-15,27-28H,10-13,16H2,1-2H3

InChIKey:

XIYNVYMSOIQZSL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc(ccc1CNCCNS(=O)(=O)C)c2cccc(c2Cl)c3ccc4c(c3)OCCO4
CACTVS 3.385	COc1cc(ccc1CNCCN[S](C)(=O)=O)c2cccc(c2Cl)c3ccc4OCCOc4c3

Name:

N-(2-((2'-chloro-3'-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-methoxy-[1,1'-biphenyl]-4-yl)(methyl)amino)ethyl)methanesulfonamide;
~{N}-[2-[[4-[2-chloranyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxy-phenyl]methylamino]ethyl]methanesulfonamide

ChEMBL:

CHEMBL4865534

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).