BioLiP

PDB

BioLiP

PDB CCD ID:

XOF

Number of entries in BioLiP:

Chemical formula:

C25 H24 Cl N3 O4 S

InChI:

InChI=1S/C25H24ClN3O4S/c1-2-29(18-9-4-3-5-10-18)34(32,33)19-14-15-21(26)20(17-19)25(31)27-22-11-6-7-12-23(22)28-16-8-13-24(28)30/h3-7,9-12,14-15,17H,2,8,13,16H2,1H3,(H,27,31)

InChIKey:

DXAJOSDSBRJHSK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CCN(c1ccccc1)S(=O)(=O)c1cc(c(Cl)cc1)C(=O)Nc1ccccc1N1CCCC1=O
CACTVS 3.385	CCN(c1ccccc1)[S](=O)(=O)c2ccc(Cl)c(c2)C(=O)Nc3ccccc3N4CCCC4=O
OpenEye OEToolkits 2.0.7	CCN(c1ccccc1)S(=O)(=O)c2ccc(c(c2)C(=O)Nc3ccccc3N4CCCC4=O)Cl

Name:

2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-[2-(2-oxopyrrolidin-1-yl)phenyl]benzamide

ChEMBL:

CHEMBL4470819

ZINC:

ZINC000009725997

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).