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CHEBI:60985 - Ac-Cha-Gpg-Tic-Nle-βPhPro-[S(oxaz)L]-NMe2

ChEBI IDCHEBI:60985
ChEBI NameAc-Cha-Gpg-Tic-Nle-βPhPro-[S(oxaz)L]-NMe2
Stars
ASCII NameAc-Cha-Gpg-Tic-Nle-betaPhPro-[S(oxaz)L]-NMe2
DefinitionA synthetic six-membered oligopeptide composed of the non-natural Ac-Cha, Gpg, Tic, Nle, βPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence.
Last Modified14 January 2011
SubmitterSteve
DownloadsMolfile
FormulaC54H75N11O9
Net Charge0
Average Mass1022.262
Monoisotopic Mass1021.57492
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)N1CC[C@H](c2ccccc2)[C@H]1C(=O)N[C@@H](CO)c1nc(C(=O)N(C)C)co1
InChIInChI=1S/C54H75N11O9/c1-5-6-21-40(52(72)64-27-24-39(35-17-11-8-12-18-35)46(64)49(70)59-42(31-66)50-60-43(32-74-50)51(71)62(3)4)58-48(69)44-29-37-19-13-14-20-38(37)30-65(44)53(73)45(36-22-25-63(26-23-36)54(55)56)61-47(68)41(57-33(2)67)28-34-15-9-7-10-16-34/h8,11-14,17-20,32,34,36,39-42,44-46,66H,5-7,9-10,15-16,21-31H2,1-4H3,(H3,55,56)(H,57,67)(H,58,69)(H,59,70)(H,61,68)/t39-,40+,41+,42+,44+,45+,46+/m1/s1
InChIKeyOXVSRIFAXVPJFG-DXCNFHTMSA-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-βPhPro-[S(oxaz)L]-NMe2 (CHEBI:60985) 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-norleucyl-(3R)-N-{(1S)-1-[4-(dimethylcarbamoyl)-1,3-oxazol-2-yl]-2-hydroxyethyl}-3-phenyl-L-prolinamide
Synonyms  Source
AcChaGpgTicNleβPhPro[S(oxaz)L]NMe2ChEBI
Ac-(Cha)(Gpg)(Tic)(Nle)(βPhPro)[S(oxaz)L]-NMe2ChEBI
Citations