BioLiP

PDB

BioLiP

PDB CCD ID:

M8S

Number of entries in BioLiP:

Chemical formula:

C17 H22 N4 O5 S

InChI:

InChI=1S/C17H22N4O5S/c18-27(25,26)13-7-5-12(6-8-13)19-14(22)11-21-15(23)17(20-16(21)24)9-3-1-2-4-10-17/h5-8H,1-4,9-11H2,(H,19,22)(H,20,24)(H2,18,25,26)

InChIKey:

WALKBCDYHSEIBJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[S](=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
ACDLabs 12.01	c1cc(ccc1NC(CN3C(=O)C2(CCCCCC2)NC3=O)=O)S(N)(=O)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1NC(=O)CN2C(=O)C3(CCCCCC3)NC2=O)S(=O)(=O)N

Name:

2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(4-sulfamoylphenyl)acetamide

ChEMBL:

CHEMBL4473062

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).