BioLiP

PDB

BioLiP

PDB CCD ID:

A1IE6

Number of entries in BioLiP:

Chemical formula:

C21 H21 N7 O2

InChI:

InChI=1S/C21H21N7O2/c22-19(29)14-6-1-3-12(9-14)11-23-21-24-15-7-8-30-18(15)20(26-21)25-17-10-16(27-28-17)13-4-2-5-13/h1,3,6-10,13H,2,4-5,11H2,(H2,22,29)(H3,23,24,25,26,27,28)

InChIKey:

ZTHIMBSQDLASPC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)C(=O)N)CNc2nc3ccoc3c(n2)Nc4cc(n[nH]4)C5CCC5
CACTVS 3.385	NC(=O)c1cccc(CNc2nc(Nc3[nH]nc(c3)C4CCC4)c5occc5n2)c1

Name:

3-[[[4-[(3-cyclobutyl-1~{H}-pyrazol-5-yl)amino]furo[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).