Thr(28)-Nle(31)-Cholecystokinin (25-33)
[CAS# 77568-41-3]

Identification

• Name: Thr(28)-Nle(31)-Cholecystokinin (25-33)
• Synonyms: (3S)-3-[[(2S)-2-Amino-5-Guanidino-1-Oxopentyl]Amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)-1-Oxopropyl]Amino]-3-Hydroxy-1-Oxobutyl]Amino]-1-Oxoethyl]Amino]-3-(1H-Indol-3-Yl)-1-Oxopropyl]Amino]-1-Oxohexyl]Amino]-1,4-Dioxo-4-Sulfooxybutyl]Amino]-1-Oxo-3-Phenylpropyl]Amino]-4-Oxobutanoic Acid; (3S)-3-[[(2S)-2-Amino-5-Guanidino-Pentanoyl]Amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]-3-Hydroxy-Butanoyl]Amino]Acetyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]Hexanoyl]Amino]-4-Keto-4-Sulfoxy-Butanoyl]Amino]-3-Phenyl-Propanoyl]Amino]-4-Keto-Butyric Acid; (3S)-3-[[(2S)-2-Amino-5-Guanidino-Pentanoyl]Amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]-3-Hydroxy-Butanoyl]Amino]Acetyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]Hexanoyl]Amino]-4-Oxo-4-Sulfooxy-Butanoyl]Amino]-3-Phenyl-Propanoyl]Amino]-4-Oxo-Butanoic Acid
• Molecular Formula: C₅₅H₇₄N₁₄O₁₈S
• Molecular Weight: 1251.33
• CAS Registry Number: 77568-41-3
• SMILES: [C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@H](O)C)CC2=C[NH]C3=CC=CC=C23)(CCCC)C(=O)N[C@@H](CC(O[S](O)(=O)=O)=O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)CC(O)=O
• InChI: 1S/C55H74N14O18S/c1-3-4-15-38(64-50(79)40(24-32-27-61-37-16-9-8-13-34(32)37)63-43(72)28-62-54(83)46(29(2)70)68-48(77)36(57)22-31-17-19-33(71)20-18-31)49(78)67-42(26-45(75)87-88(84,85)86)51(80)66-39(23-30-11-6-5-7-12-30)52(81)69-53(82)41(25-44(73)74)65-47(76)35(56)14-10-21-60-55(58)59/h5-9,11-13,16-20,27,29,35-36,38-42,46,61,70-71H,3-4,10,14-15,21-26,28,56-57H2,1-2H3,(H,62,83)(H,63,72)(H,64,79)(H,65,76)(H,66,80)(H,67,78)(H,68,77)(H,73,74)(H4,58,59,60)(H,69,81,82)(H,84,85,86)/t29-,35+,36+,38+,39+,40+,41+,42+,46+/m1/s1
• InChIKey: PBHKFCLZCVGPRU-VCCAZEROSA-N

Properties

• Density: 1.532g/cm³ (Cal.)