BioLiP

PDB

BioLiP

PDB CCD ID:

A1IVC

Number of entries in BioLiP:

Chemical formula:

C19 H24 Cl N3 O4 S2

InChI:

InChI=1S/C19H24ClN3O4S2/c1-22(2)29(26,27)16-11-9-15(10-12-16)28(24,25)21-18-8-6-7-17(20)19(18)23-13-4-3-5-14-23/h6-12,21H,3-5,13-14H2,1-2H3

InChIKey:

YPPWKTIVYUTTEH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2cccc(Cl)c2N3CCCCC3
OpenEye OEToolkits 2.0.7	CN(C)S(=O)(=O)c1ccc(cc1)S(=O)(=O)Nc2cccc(c2N3CCCCC3)Cl

Name:

N4-(3-chloranyl-2-piperidin-1-yl-phenyl)-N1,N1-dimethyl-benzene-1,4-disulfonamide

ChEMBL:

CHEMBL5419801

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).