Smiles:
CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)NCC[NH3+]

Netcharge:
1

InChIKey:
FIQGIOAELHTLHM-NAMZGIPJNA-O

InChI:

1/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)/p+1/fC21H29N6O4/h22-24H/q+1

InChIcol:
1

More information (from its Standard Form):

Xanthine amine congener

Complex structures in which this molecule appears :

Complex Structure ID: 33

References in which this molecule is mentioned:

Ismael Rodríguez-Espigares, Mariona Torrens-Fontanals, et al.. 2020. GPCRmd uncovers the dynamics of the 3D-GPCRome. Nature methods 17 (8). doi: 10.1038/s41592-020-0884-y.

Download the SDF file