BioLiP

PDB

BioLiP

PDB CCD ID:

A1EJ5

Number of entries in BioLiP:

Chemical formula:

C37 H43 N7 O8 S2

InChI:

InChI=1S/C37H43N7O8S2/c1-52-27-8-12-29(13-9-27)54(50,51)44(23-35(39)46)33-15-14-32(30-4-2-3-5-31(30)33)43(22-34(38)45)53(48,49)28-10-6-26(7-11-28)41-36(47)16-19-42-20-17-37(18-21-42)24-40-25-37/h2-15,40H,16-25H2,1H3,(H2,38,45)(H2,39,46)(H,41,47)

InChIKey:

YIJCSWOUHVCNDE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(NC(=O)CCN4CCC5(CC4)CNC5)cc3)c6ccccc26
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)NC(=O)CCN5CCC6(CC5)CNC6

Name:

~{N}-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-(2,7-diazaspiro[3.5]nonan-7-yl)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).