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Name:Ceruletide
PubChem ID:168399
Pathway:Show KEGG pathways
InChI:InChI=1/C45H57N9O14S/c1-3-4-13-33(42(61)53-36(22-38(57)58)44(63)52-34(40(47)59)20-26-10-6-5-7-11-26)51-43(62)35(21-28-23-48-32-14-9-8-12-30(28)32)50-37(56)24-49-45(64)39(25(2)55)54-41(60)31(46)19-27-15-17-29(18-16-27)68-69(65,66)67/h5-12,14-18,23,25,31,33-36,39,48,55H,3-4,13,19-22,24,46H2,1-2H3,(H2,47,59)(H,49,64)(H,50,56)(H,51,62)(H,52,63)(H,53,61)(H,54,60)(H,57,58)(H,65,66,67)/t25-,31+,33-,34+,35+,36+,39+/m1/s1/f/h49-54,57,65H,47H2
SMILES:CCCC[C@H](C(N[C@H](CC(O)=O)C(N[C@H](Cc1ccccc1)C(N)=O)=O)=O)NC([C@@H](Cc1c[nH]c2ccccc12)NC(CNC([C@@H]([C@H](C)O)NC([C@@H](Cc1ccc(cc1)OS(O)(=O)=O)N)=O)=O)=O)=O

Properties:
Formula:C45H57N9O14SAtoms:76
Molecular Weight:980.051Rotatable Bonds:33
H-bond Acceptors:23H-bond Donors:0
logP:3.6027
Targets:
Synonyms:
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2R)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
25613-79-0
8-Nle-cer(4-10)
8-Norleucine-ceruletide(4-10)
AC1L51SA
Caerulein(4-10), nle(8)-
Caerulein, 1-de(5-oxo-L-proline)-2-de-L-glutamine-3-de-L-aspartic
Caerulein, 1-de(5-oxo-L-proline)-2-de-L-glutamine-3-de-L-aspartic acid-8-L-norleucine-
Ceruletide
Ceruletide(4-10), 8-norleucine-
CID168399
DB00403
Nle(8)-ceruletide(4-10)
ATC-Codes: