Smiles:
C[NH2+]C1CCC(CC1)N(C(=O)c1sc2c(c1Cl)cccc2)Cc1cccc(c1)c1ccncc1

Netcharge:
1

InChIKey:
VFSUUTYAEQOIMW-ABIJFDEVNA-O

InChI:

1/C28H28ClN3OS/c1-30-22-9-11-23(12-10-22)32(28(33)27-26(29)24-7-2-3-8-25(24)34-27)18-19-5-4-6-21(17-19)20-13-15-31-16-14-20/h2-8,13-17,22-23,30H,9-12,18H2,1H3/p+1/fC28H29ClN3OS/h30H/q+1

InChIcol:
1

More information (from its Standard Form):

protonated smoothened agonist

Complex structures in which this molecule appears :

Complex Structure ID: 204 Complex Structure ID: 205 Complex Structure ID: 206 Complex Structure ID: 208

References in which this molecule is mentioned:

Kozielewicz P, Turku A, Bowin C-F, Petersen J, Valnohova J, Consuelo Alonso Cañizal M, Ono Y, Inoue A, Hoffmann C, Schulte G. 2020. Structural insight into small molecule action on Frizzleds. Nature communications 1 (11). doi: 10.1038/s41467-019-14149-3.

Download the SDF file