BioLiP

PDB

BioLiP

PDB CCD ID:

DZ6

Number of entries in BioLiP:

Chemical formula:

C36 H37 N7 O

InChI:

InChI=1S/C36H37N7O/c1-24(2)28-18-30(20-32(19-28)42-16-14-41(4)15-17-42)40-36(44)33-7-5-6-26(25(33)3)10-13-31-21-39-35-22-38-34(23-43(31)35)27-8-11-29(37)12-9-27/h5-9,11-12,18-24H,14-17,37H2,1-4H3,(H,40,44)

InChIKey:

VBGZPGTYAGJBAX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)c1cc(NC(=O)c2cccc(C#Cc3cnc4cnc(cn34)c5ccc(N)cc5)c2C)cc(c1)N6CCN(C)CC6
OpenEye OEToolkits 2.0.7	Cc1c(cccc1C(=O)Nc2cc(cc(c2)N3CCN(CC3)C)C(C)C)C#Cc4cnc5n4cc(nc5)c6ccc(cc6)N

Name:

3-[2-[6-(4-aminophenyl)imidazo[1,2-a]pyrazin-3-yl]ethynyl]-2-methyl-~{N}-[3-(4-methylpiperazin-1-yl)-5-propan-2-yl-phenyl]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).