[D-Tpi6, Leu13 ψ(CH2NH)-Leu14]bombesin-(6-14)   

GtoPdb Ligand ID: 6183

Synonyms: (D-Tpi6, Leu13ψ(CH2-NH)-Leu14)bombesin (6-14) | D-Tpi-Gln-Trp-Ala-Val-Gly-His-Leu-Y(CH2-NH)-Leu-NH2 trifluoroacetate salt | RC-3095
Comment: Synthetic analogue of natural peptide bombesin. This compound is represented here without its trifluoroacetate salt.
2D Structure
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SMILES / InChI / InChIKey
Canonical SMILES CC(CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C1NCc2c(C1)c1ccccc1[nH]2)CCC(=O)N)C)CNC(C(=O)N)CC(C)C)C
Isomeric SMILES CC(C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H]1NCc2c(C1)c1ccccc1[nH]2)CCC(=O)N)C)CN[C@H](C(=O)N)CC(C)C)C
InChI InChI=1S/C56H79N15O9/c1-29(2)18-35(25-61-42(50(58)74)19-30(3)4)66-55(79)45(21-34-24-59-28-64-34)68-48(73)27-63-56(80)49(31(5)6)71-51(75)32(7)65-54(78)44(20-33-23-60-39-14-10-8-12-36(33)39)70-52(76)41(16-17-47(57)72)69-53(77)43-22-38-37-13-9-11-15-40(37)67-46(38)26-62-43/h8-15,23-24,28-32,35,41-45,49,60-62,67H,16-22,25-27H2,1-7H3,(H2,57,72)(H2,58,74)(H,59,64)(H,63,80)(H,65,78)(H,66,79)(H,68,73)(H,69,77)(H,70,76)(H,71,75)/t32-,35-,41-,42-,43+,44-,45-,49-/m0/s1
InChI Key IUYCRRDHLJIJBB-QAGBKCHLSA-N
References
1. Gonz├ílez N, Mantey SA, Pradhan TK, Sancho V, Moody TW, Coy DH, Jensen RT. (2009)
Characterization of putative GRP- and NMB-receptor antagonist's interaction with human receptors.
Peptides, 30 (8): 1473-86. [PMID:19463875]
2. Radulovic S, Cai RZ, Serfozo P, Groot K, Redding TW, Pinski J, Schally AV. (1991)
Biological effects and receptor binding affinities of new pseudononapeptide bombesin/GRP receptor antagonists with N-terminal D-Trp or D-Tpi.
Int. J. Pept. Protein Res., 38 (6): 593-600. [PMID:1726427]