Molecule Info: Arolac
Smiles:
CCN(C(=O)N[C@@H]1C[N@@H+](C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)CC
Netcharge:
1
InChIKey:
BKRGVLQUQGGVSM-SDXYUPSGNA-O
InChI:
1/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/p+1/t14-,18+/m0/s1/fC20H27N4O/h22-23H/q+1
InChIcol:
1
More information (from its Standard Form):
Arolac
References in which this molecule is mentioned:
Peters, Brandon L. and Deng, Jinxia and Ferguson, Andrew L., Garriga, Pere. 2020. Free energy calculations of the functional selectivity of 5-HT2B G protein-coupled receptor. PLOS ONE 15 (12). doi: 10.1371/journal.pone.0243313.
Image of the Specific State
