PBC-264   

GtoPdb Ligand ID: 3948

Synonyms: pBC 264 | propionyl-BC264
2D Structure
Click here for structure editor
SMILES / InChI / InChIKey
Canonical SMILES CCCCC(NC(=O)C(Cc1ccc(cc1)OS(=O)(=O)O)NC(=O)CC)NCC(=O)C(=O)NC(C(=O)NC(=O)C(NC(=O)C(NC(=O)C(CCCC)NC)CC(=O)O)Cc1ccccc1)Cc1c[nH]c2c1cccc2
Isomeric SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(cc1)OS(=O)(=O)O)NC(=O)CC)NCC(=O)C(=O)N[C@H](C(=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC)NC)CC(=O)O)Cc1ccccc1)Cc1c[nH]c2c1cccc2
InChI InChI=1S/C51H67N9O14S/c1-5-8-18-37(52-4)46(65)57-41(28-45(63)64)47(66)56-39(25-31-15-11-10-12-16-31)49(68)60-50(69)40(27-33-29-53-36-19-14-13-17-35(33)36)58-51(70)42(61)30-54-43(20-9-6-2)59-48(67)38(55-44(62)7-3)26-32-21-23-34(24-22-32)74-75(71,72)73/h10-17,19,21-24,29,37-41,43,52-54H,5-9,18,20,25-28,30H2,1-4H3,(H,55,62)(H,56,66)(H,57,65)(H,58,70)(H,59,67)(H,63,64)(H,60,68,69)(H,71,72,73)/t37-,38-,39-,40-,41-,43-/m0/s1
InChI Key VNNMDTHCFFZSSJ-HWQWZYBXSA-N
References
1. Jagerschmidt A, Guillaume-Rousselet N, Vikland ML, Goudreau N, Maigret B, Roques BP. (1996)
His381 of the rat CCKB receptor is essential for CCKB versus CCKA receptor antagonist selectivity.
Eur. J. Pharmacol., 296 (1): 97-106. [PMID:8720482]