BioLiP

PDB

BioLiP

PDB CCD ID:

7KH

Number of entries in BioLiP:

Chemical formula:

C21 H26 N8 O

InChI:

InChI=1S/C21H26N8O/c22-13-18-24-20(27-9-11-30-12-10-27)26-21(25-18)29(17-5-1-2-6-17)15-16-14-28-8-4-3-7-19(28)23-16/h3-4,7-8,13-14,17,22H,1-2,5-6,9-12,15H2/b22-13+

InChIKey:

DGSRSTVIVXXYMJ-LPYMAVHISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccn2cc(nc2c1)CN(c3nc(nc(n3)N4CCOCC4)C=N)C5CCCC5
OpenEye OEToolkits 2.0.6	[H]/N=C/c1nc(nc(n1)N(Cc2cn3ccccc3n2)C4CCCC4)N5CCOCC5
CACTVS 3.385	N=Cc1nc(nc(n1)N(Cc2cn3ccccc3n2)C4CCCC4)N5CCOCC5

Name:

~{N}-cyclopentyl-~{N}-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(iminomethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine

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).