BioLiP

PDB

BioLiP

PDB CCD ID:

A1MDU

Number of entries in BioLiP:

Chemical formula:

C21 H20 N4 O6 S

InChI:

InChI=1S/C21H20N4O6S/c1-28-15-5-3-6-16(29-2)20(15)32(26,27)24-21-18-17(31-23-21)11-13(12-25-9-4-8-22-25)14-7-10-30-19(14)18/h3-6,8-9,11H,7,10,12H2,1-2H3,(H,23,24)

InChIKey:

BYICTVGRFYUHAA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cccc(c1S(=O)(=O)Nc2c3c(cc(c4c3OCC4)Cn5cccn5)on2)OC
CACTVS 3.385	COc1cccc(OC)c1[S](=O)(=O)Nc2noc3cc(Cn4cccn4)c5CCOc5c23

Name:

2,6-dimethoxy-~{N}-[4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-yl]benzenesulfonamide

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).