Smiles:
O[C@@H](C[NH2+]C(C)(C)C)COc1nsnc1N1CCOCC1

Netcharge:
1

InChIKey:
BLJRIMJGRPQVNF-UBXXKIEDNA-O

InChI:

1/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/p+1/t10-/m0/s1/fC13H25N4O3S/h14H/q+1

InChIcol:
1

More information (from its Standard Form):

Aquanil

Complex structures in which this molecule appears :

Complex Structure ID: 79

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