BioLiP

PDB

BioLiP

PDB CCD ID:

255

Number of entries in BioLiP:

Chemical formula:

C24 H24 N4 O2 S

InChI:

InChI=1S/C24H24N4O2S/c1-24(2,3)28-31(29,30)19-12-10-17(11-13-19)18-15-20-21(26-16-18)7-6-8-22(20)27-23-9-4-5-14-25-23/h4-16,28H,1-3H3,(H,25,27)

InChIKey:

GJTCKUKIFXWJKG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)(C)NS(=O)(=O)c1ccc(cc1)c2cc3c(cccc3Nc4ccccn4)nc2
CACTVS 3.341	CC(C)(C)N[S](=O)(=O)c1ccc(cc1)c2cnc3cccc(Nc4ccccn4)c3c2
ACDLabs 10.04	O=S(=O)(NC(C)(C)C)c1ccc(cc1)c2cc3c(cccc3nc2)Nc4ncccc4

Name:

N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide

ChEMBL:

CHEMBL250409

DrugBank:

DB06933

ZINC:

ZINC000016052735

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).