[Leu14]bombesin   Click here for help

GtoPdb Ligand ID: 11259

Compound class: Peptide
Comment: This is a modified version of endogenous bombesin [1].
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES CC(C[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)CC(C)C)Cc1nc[nH]c1)C(C)C)C)Cc1c[nH]c2c1cccc2)CCC(=O)N)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)CCC(=O)N)CCCNC(=N)N)C
Isomeric SMILES CC(C[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)CC(C)C)Cc1nc[nH]c1)C(C)C)C)Cc1c[nH]c2c1cccc2)CCC(=O)N)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)CCC(=O)N)CCCNC(=N)N)C
InChI InChI=1S/C72H112N24O18/c1-34(2)23-47(60(76)103)92-68(111)49(25-36(5)6)94-69(112)51(27-40-30-79-33-84-40)87-58(102)32-83-71(114)59(37(7)8)96-61(104)38(9)85-67(110)50(26-39-29-81-42-14-11-10-13-41(39)42)95-66(109)46(17-20-54(74)98)91-70(113)52(28-55(75)99)88-57(101)31-82-62(105)48(24-35(3)4)93-63(106)43(15-12-22-80-72(77)78)89-65(108)45(16-19-53(73)97)90-64(107)44-18-21-56(100)86-44/h10-11,13-14,29-30,33-38,43-52,59,81H,12,15-28,31-32H2,1-9H3,(H2,73,97)(H2,74,98)(H2,75,99)(H2,76,103)(H,79,84)(H,82,105)(H,83,114)(H,85,110)(H,86,100)(H,87,102)(H,88,101)(H,89,108)(H,90,107)(H,91,113)(H,92,111)(H,93,106)(H,94,112)(H,95,109)(H,96,104)(H4,77,78,80)/t38-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,59-/m0/s1
InChI Key SVVDBCGUBZWHSS-FPFNSDSHSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

References
1. Uehara H, González N, Sancho V, Mantey SA, Nuche-Berenguer B, Pradhan T, Coy DH, Jensen RT. (2011)
Pharmacology and selectivity of various natural and synthetic bombesin related peptide agonists for human and rat bombesin receptors differs.
Peptides, 32 (8): 1685-99. [PMID:21729729]