BioLiP

PDB

BioLiP

PDB CCD ID:

QBL

Number of entries in BioLiP:

Chemical formula:

C24 H23 Cl N4 O2 S

InChI:

InChI=1S/C24H23ClN4O2S/c25-15-8-14-2-1-7-28(16-11-26-12-16)23(14)19(9-15)18-5-6-27-20-10-17(32-24(18)20)13-29-21(30)3-4-22(29)31/h5-6,8-10,16,26H,1-4,7,11-13H2

InChIKey:

JLINGJINOLLCFE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cc2CCCN(C3CNC3)c2c(c1)c4ccnc5cc(CN6C(=O)CCC6=O)sc45
OpenEye OEToolkits 2.0.7	c1cnc2cc(sc2c1c3cc(cc4c3N(CCC4)C5CNC5)Cl)CN6C(=O)CCC6=O
ACDLabs 12.01	Clc1cc(c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c2c(c1)CCCN2C1CNC1

Name:

1-({(7M)-7-[1-(azetidin-3-yl)-6-chloro-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl}methyl)pyrrolidine-2,5-dione

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).