BioLiP

PDB

BioLiP

PDB CCD ID:

NZT

Number of entries in BioLiP:

Chemical formula:

C24 H22 N6 O3 S

InChI:

InChI=1S/C24H22N6O3S/c31-24(30-15-13-29(14-16-30)22-17-25-11-12-26-22)19-6-8-20(9-7-19)28-34(32,33)21-5-1-3-18-4-2-10-27-23(18)21/h1-12,17,28H,13-16H2

InChIKey:

BNGHGURIVRPDJB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(c3ccc(NS(=O)(=O)c2c1ncccc1ccc2)cc3)N5CCN(c4nccnc4)CC5
OpenEye OEToolkits 1.7.6	c1cc2cccnc2c(c1)S(=O)(=O)Nc3ccc(cc3)C(=O)N4CCN(CC4)c5cnccn5
CACTVS 3.370	O=C(N1CCN(CC1)c2cnccn2)c3ccc(N[S](=O)(=O)c4cccc5cccnc45)cc3

Name:

N-(4-{[4-(pyrazin-2-yl)piperazin-1-yl]carbonyl}phenyl)quinoline-8-sulfonamide

ChEMBL:

CHEMBL5190040

ZINC:

ZINC000095920803

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).