BioLiP

PDB

BioLiP

PDB CCD ID:

A1JGH

Number of entries in BioLiP:

Chemical formula:

C18 H14 N4 S

InChI:

InChI=1S/C18H14N4S/c1-2-5-13-12(4-1)10-19-11-15(13)16-20-17(22-7-3-8-22)14-6-9-23-18(14)21-16/h1-2,4-6,9-11H,3,7-8H2

InChIKey:

IPBQBMBMLXGYGS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C1CN(C1)c2nc(nc3sccc23)c4cncc5ccccc45
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2c3nc(c4ccsc4n3)N5CCC5

Name:

4-(azetidin-1-yl)-2-isoquinolin-4-yl-thieno[2,3-d]pyrimidine

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).