Smiles:
CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C

InChIKey:
XCGSFFUVFURLIX-VFGNJEKYSA-N

InChI:

InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1

InChIcol:
1

More information (from its Standard Form):

ERGOTAMINE

Complex structures in which this molecule appears :

Complex Structure ID: 457 Complex Structure ID: 833 Complex Structure ID: 1332

References in which this molecule is mentioned:

Adrian Garcia-Recio, Gemma Navarro, Rafael Franco, Mireia Olivella, Ramon Guixa-Gonzalez, Arnau Cordomi. 2020. DIMERBOW: exploring possible GPCR dimer interfaces. Bioinformatics 36 (10). doi: 10.1093/bioinformatics/btaa117.

Download the SDF file