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CHEBI:60994 - Ac-Cha-Gpg-Tic-Nle-NHCH2Ph

ChEBI IDCHEBI:60994
ChEBI NameAc-Cha-Gpg-Tic-Nle-NHCH2Ph
Stars
ASCII NameAc-Cha-Gpg-Tic-Nle-NHCH2Ph
DefinitionA synthetic tetrapeptide composed of the non-natural Ac-Cha, Gpg, Tic and Nle-NHCH2Ph residues coupled in sequence.
Last Modified14 January 2011
SubmitterSteve
DownloadsMolfile
FormulaC42H60N8O5
Net Charge0
Average Mass756.993
Monoisotopic Mass756.46867
SMILESCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(C(=N)N)CC1)C(=O)NCc1ccccc1
InChIInChI=1S/C42H60N8O5/c1-3-4-19-34(38(52)45-26-30-15-9-6-10-16-30)47-40(54)36-25-32-17-11-12-18-33(32)27-50(36)41(55)37(31-20-22-49(23-21-31)42(43)44)48-39(53)35(46-28(2)51)24-29-13-7-5-8-14-29/h6,9-12,15-18,29,31,34-37H,3-5,7-8,13-14,19-27H2,1-2H3,(H3,43,44)(H,45,52)(H,46,51)(H,47,54)(H,48,53)/t34-,35-,36-,37-/m0/s1
InChIKeyVJXRYBAVTCIODQ-BQYLNSIHSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Ac-Cha-Gpg-Tic-Nle-NHCH2Ph (CHEBI:60994) is a tetrapeptide (CHEBI:48030)
IUPAC Name 
(3S)-2-[(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl)amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-N-[(2S)-1-(benzylamino)-1-oxohexan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Synonyms  Source
Ac-(Cha)(Gpg)(Tic)(Nle)-NHCH2PhChEBI
Ac-(Cha)(Gpg)(Tic)(Nle)-NHBnChEBI
Ac-Cha-Gpg-Tic-Nle-NHBnChEBI
Citations