BioLiP

PDB

BioLiP

PDB CCD ID:

A1IKH

Number of entries in BioLiP:

Chemical formula:

C25 H34 N4 O3 S

InChI:

InChI=1S/C25H34N4O3S/c1-19-8-7-9-23(20(19)2)28-14-16-29(17-15-28)25(30)22-18-21(33(31,32)26(3)4)10-11-24(22)27-12-5-6-13-27/h7-11,18H,5-6,12-17H2,1-4H3

InChIKey:

VRSJAHQGJHDACS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cccc(c1C)N2CCN(CC2)C(=O)c3cc(ccc3N4CCCC4)S(=O)(=O)N(C)C
CACTVS 3.385	CN(C)[S](=O)(=O)c1ccc(N2CCCC2)c(c1)C(=O)N3CCN(CC3)c4cccc(C)c4C

Name:

3-[4-(2,3-dimethylphenyl)piperazin-1-yl]carbonyl-N,N-dimethyl-4-pyrrolidin-1-yl-benzenesulfonamide;
3-[[4-(2,3-dimethylphenyl)-1-piperazinyl]carbonyl]-N,N-dimethyl-4-(1-pyrrolidinyl)benzenesulfonamide

ChEMBL:

CHEMBL1385076

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).