BioLiP

PDB

BioLiP

PDB CCD ID:

A1IV0

Number of entries in BioLiP:

Chemical formula:

C24 H26 Cl F N4 O4 S2

InChI:

InChI=1S/C24H26ClFN4O4S2/c1-28(2)36(33,34)20-10-8-19(9-11-20)35(31,32)27-22-5-3-4-6-24(22)30-15-13-29(14-16-30)23-12-7-18(25)17-21(23)26/h3-12,17,27H,13-16H2,1-2H3

InChIKey:

YAZGOSKDIGLBNA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2ccccc2N3CCN(CC3)c4ccc(Cl)cc4F
OpenEye OEToolkits 2.0.7	CN(C)S(=O)(=O)c1ccc(cc1)S(=O)(=O)Nc2ccccc2N3CCN(CC3)c4ccc(cc4F)Cl

Name:

N4-[2-[4-(4-chloranyl-2-fluoranyl-phenyl)piperazin-1-yl]phenyl]-N1,N1-dimethyl-benzene-1,4-disulfonamide

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).