BioLiP

PDB

BioLiP

PDB CCD ID:

YR9

Number of entries in BioLiP:

Chemical formula:

C17 H18 Br N3 O4 S

InChI:

InChI=1S/C17H18BrN3O4S/c1-12(22)19-10-9-13-5-7-16(8-6-13)26(24,25)21-17(23)20-15-4-2-3-14(18)11-15/h2-8,11H,9-10H2,1H3,(H,19,22)(H2,20,21,23)

InChIKey:

AXXRNELZCKOELA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)NCCc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2cccc(Br)c2
OpenEye OEToolkits 2.0.7	CC(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)Nc2cccc(c2)Br

Name:

N-[2-[4-[(3-bromophenyl)carbamoylsulfamoyl]phenyl]ethyl]ethanamide

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).