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CHEBI:60975 - Ac-Cha-Gpg-Tic-Met-βPhPro-[S(oxaz)L]-NMe2

ChEBI IDCHEBI:60975
ChEBI NameAc-Cha-Gpg-Tic-Met-βPhPro-[S(oxaz)L]-NMe2
Stars
ASCII NameAc-Cha-Gpg-Tic-Met-betaPhPro-[S(oxaz)L]-NMe2
DefinitionA synthetic six-membered oligopeptide comprising Ac-Cha, Gpg, Tic, Met, βPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence.
Last Modified14 January 2011
SubmitterSteve
DownloadsMolfile
FormulaC53H73N11O9S
Net Charge0
Average Mass1040.302
Monoisotopic Mass1039.53134
SMILESCSCC[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)N1CC[C@H](c2ccccc2)[C@H]1C(=O)N[C@@H](CO)c1nc(C(=O)N(C)C)co1
InChIInChI=1S/C53H73N11O9S/c1-32(66)56-40(27-33-13-7-5-8-14-33)46(67)60-44(35-19-23-62(24-20-35)53(54)55)52(72)64-29-37-18-12-11-17-36(37)28-43(64)47(68)57-39(22-26-74-4)51(71)63-25-21-38(34-15-9-6-10-16-34)45(63)48(69)58-41(30-65)49-59-42(31-73-49)50(70)61(2)3/h6,9-12,15-18,31,33,35,38-41,43-45,65H,5,7-8,13-14,19-30H2,1-4H3,(H3,54,55)(H,56,66)(H,57,68)(H,58,69)(H,60,67)/t38-,39+,40+,41+,43+,44+,45+/m1/s1
InChIKeyNZVMNQVZPARUFH-NIGJHBLGSA-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-Met-βPhPro-[S(oxaz)L]-NMe2 (CHEBI:60975) is a oligopeptide (CHEBI:25676)
IUPAC Name 
N-({(3S)-2-[(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl)amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-3-yl}carbonyl)-L-methionyl-(3R)-N-{(1S)-1-[4-(dimethylcarbamoyl)-1,3-oxazol-2-yl]-2-hydroxyethyl}-3-phenyl-L-prolinamide
Synonym  Source
Ac-(Cha)(Cpg)(Tic)M(βPhPro)[S(oxaz)L]-NMe2ChEBI
Citations