BioLiP

PDB

BioLiP

PDB CCD ID:

A1IFO

Number of entries in BioLiP:

Chemical formula:

C20 H19 N7 O S

InChI:

InChI=1S/C20H19N7OS/c21-18(28)13-3-1-2-11(8-13)10-22-20-23-14-6-7-29-17(14)19(25-20)24-16-9-15(26-27-16)12-4-5-12/h1-3,6-9,12H,4-5,10H2,(H2,21,28)(H3,22,23,24,25,26,27)

InChIKey:

MPJHZOCLIMYPIM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)C(=O)N)CNc2nc3ccsc3c(n2)Nc4cc(n[nH]4)C5CC5
CACTVS 3.385	NC(=O)c1cccc(CNc2nc(Nc3[nH]nc(c3)C4CC4)c5sccc5n2)c1

Name:

3-[[[4-[(3-cyclopropyl-1~{H}-pyrazol-5-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]methyl]benzamide

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).