Cholecystokinin (25-33), thr(28)-nle(31)-

(3S)-3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxo-4-sulfooxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid

Also Known As: CCKTN|Cholecystokinin (25-33), thr(28)-nle(31)-|28-Thr-31-nle-cholecystokinin (25-33)|CCK-(25-33), Thr(28)-Nle(31)-|Cck (25-33), thr(28)-nle(31)-|Arg-Asp-Tyr(SO3H)-Thr-Gly-Trp-Nle-Asp-Phe-NH2|(3S)-3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxo-4-sulfooxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid|(Thr28,Nle31)-Cholecystokinin-33 (25-33) (sulfated)|Cholecystokinin (25-33), threonyl(28)-norleucine(31)-|Caerulein, 1-de(5-oxo-L-proline)-2-L-arginine-8-L-norleucine-, (R)-|(Thr28,Nle31)-CCK-12 (4-12) (sulfated), (Thr28,Nle31)-CCK-33 (25-33) (sulfated), (Thr28,Nle31)-CCK-39 (31-39) (sulfated), (Thr28,Nle31)-CCK-58 (50-58) (sulfated)

Molecular Formula	C55H74N14O18S
Molecular Weight	1250.5026 g/mol
LogP	-6.6
Topological Polar Surface Area	549.0 Ų
Hydrogen Bond Donors	17
Hydrogen Bond Acceptors	21
Rotatable Bonds	36
Exact Mass	1250.5026
Monoisotopic Mass	1250.5026
Heavy Atoms	88
Complexity	2540.0

Chemical Identifiers

CAS Number	77568-41-3
SMILES	CCCC[C@@H](C(=O)N[C@@H](CC(=O)OS(=O)(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)N
InChIKey	PBHKFCLZCVGPRU-VCCAZEROSA-N