BioLiP

PDB

BioLiP

PDB CCD ID:

A1IE7

Number of entries in BioLiP:

Chemical formula:

C19 H19 N7 S

InChI:

InChI=1S/C19H19N7S/c1-4-13(5-1)15-9-16(26-25-15)23-18-17-14(6-8-27-17)22-19(24-18)21-11-12-3-2-7-20-10-12/h2-3,6-10,13H,1,4-5,11H2,(H3,21,22,23,24,25,26)

InChIKey:

WBPNOHORXMSKMP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cnc1)CNc2nc3ccsc3c(n2)Nc4cc(n[nH]4)C5CCC5
CACTVS 3.385	C1CC(C1)c2cc([nH]n2)Nc3nc(NCc4cccnc4)nc5ccsc35

Name:

~{N}4-(3-cyclobutyl-1~{H}-pyrazol-5-yl)-~{N}2-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine

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).