Bombesin (68ga)

Structural Information

Molecular Formula

C₇₈H₁₁₈N₂₀O₁₉

SMILES

C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)CN5CCC(CC5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O

InChI

InChI=1S/C78H118N20O19/c1-46(2)31-57(62(99)36-64(101)87-58(72(80)111)32-47(3)4)91-77(116)61(35-53-38-81-45-84-53)88-65(102)39-83-78(117)71(48(5)6)93-73(112)49(7)85-75(114)60(34-51-37-82-55-16-12-11-15-54(51)55)92-74(113)56(17-18-63(79)100)90-76(115)59(33-50-13-9-8-10-14-50)89-67(104)41-94-21-19-52(20-22-94)86-66(103)40-95-23-25-96(42-68(105)106)27-29-98(44-70(109)110)30-28-97(26-24-95)43-69(107)108/h8-16,37-38,45-49,52,56-62,71,82,99H,17-36,39-44H2,1-7H3,(H2,79,100)(H2,80,111)(H,81,84)(H,83,117)(H,85,114)(H,86,103)(H,87,101)(H,88,102)(H,89,104)(H,90,115)(H,91,116)(H,92,113)(H,93,112)(H,105,106)(H,107,108)(H,109,110)/t49-,56-,57-,58-,59+,60-,61-,62-,71-/m0/s1

InChIKey

FVXOTFZQNLDBMN-NXGMBKMSSA-N

Compound name

2-[4-[2-[[1-[2-[[(2R)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

Related CIDs

• CID 72722205