BioLiP

PDB

BioLiP

PDB CCD ID:

A1EHH

Number of entries in BioLiP:

Chemical formula:

C38 H44 N6 O9 S2

InChI:

InChI=1S/C38H44N6O9S2/c1-52-28-8-12-30(13-9-28)55(50,51)44(25-36(40)46)34-15-14-33(31-4-2-3-5-32(31)34)43(24-35(39)45)54(48,49)29-10-6-27(7-11-29)41-37(47)16-20-42-21-17-38(18-22-42)19-23-53-26-38/h2-15H,16-26H2,1H3,(H2,39,45)(H2,40,46)(H,41,47)

InChIKey:

ODOXLPYUODJKBR-UHFFFAOYSA-N

SMILES:

Software	SMILES
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)CCOC6
CACTVS 3.385	COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(NC(=O)CCN4CCC5(CCOC5)CC4)cc3)c6ccccc26

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-oxa-8-azaspiro[4.5]decan-8-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).