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CHEBI:63865 - N-[3-({[N-{2-[(β-Ala-Leu-Ala)NH]ethyl}-N-(indol-3-ylacetyl)Gly]amino}methyl)benzoyl]-Leu-Thr-Val

ChEBI IDCHEBI:63865
ChEBI NameN-[3-({[N-{2-[(β-Ala-Leu-Ala)NH]ethyl}-N-(indol-3-ylacetyl)Gly]amino}methyl)benzoyl]-Leu-Thr-Val
Stars
ASCII NameN-[3-({[N-{2-[(beta-Ala-Leu-Ala)NH]ethyl}-N-(indol-3-ylacetyl)Gly]amino}methyl)benzoyl]-Leu-Thr-Val
DefinitionAn oligopeptide composed of the tripeptide unit β-alanyl-L-leucyl-L-alanyl which is attached via an amide bond to the amino terminus of the pseudopeptide fragment 3-({[N-(2-aminoethyl)-N-(indol-3-ylacetyl)glycyl]amino}methyl)benzoyl, which is in turn attached via an amide bond to the amino terminus of the tripeptide unit L-leucyl-L-threonyl-L-valine.
Last Modified9 February 2012
SubmitterSteve
DownloadsMolfile
FormulaC49H72N10O11
Net Charge0
Average Mass977.174
Monoisotopic Mass976.53820
SMILESCC(C)C[C@H](NC(=O)CCN)C(=O)N[C@@H](C)C(=O)NCCN(CC(=O)NCc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)c1)C(=O)Cc1cnc2ccccc12
InChIInChI=1S/C49H72N10O11/c1-27(2)20-37(55-39(61)16-17-50)46(66)54-30(7)44(64)51-18-19-59(41(63)23-34-25-52-36-15-10-9-14-35(34)36)26-40(62)53-24-32-12-11-13-33(22-32)45(65)56-38(21-28(3)4)47(67)58-43(31(8)60)48(68)57-42(29(5)6)49(69)70/h9-15,22,25,27-31,37-38,42-43,52,60H,16-21,23-24,26,50H2,1-8H3,(H,51,64)(H,53,62)(H,54,66)(H,55,61)(H,56,65)(H,57,68)(H,58,67)(H,69,70)/t30-,31+,37-,38-,42-,43-/m0/s1
InChIKeyWOSAWXVQAPBYQA-PSUYFUFXSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
peptidomimetic  A small protein-like chain designed to mimic a peptide.
ChEBI Ontology
Outgoing Relation(s)
N-[3-({[N-{2-[(β-Ala-Leu-Ala)NH]ethyl}-N-(indol-3-ylacetyl)Gly]amino}methyl)benzoyl]-Leu-Thr-Val (CHEBI:63865) has role peptidomimetic (CHEBI:63175)
N-[3-({[N-{2-[(β-Ala-Leu-Ala)NH]ethyl}-N-(indol-3-ylacetyl)Gly]amino}methyl)benzoyl]-Leu-Thr-Val (CHEBI:63865) is a oligopeptide (CHEBI:25676)
IUPAC Name 
N-[3-({[N-{2-[(β-alanyl-L-leucyl-L-alanyl)amino]ethyl}-N-(1H-indol-3-ylacetyl)glycyl]amino}methyl)benzoyl]-L-leucyl-L-threonyl-L-valine
Synonyms  Source
βALA-NH-(CH2)2-(COCH2indole)G-(3-aminomethylbenzoic acid)-LTVChEBI
N-[3-({[N-{2-[(β-alanylleucylalanyl)amino]ethyl}-N-(indol-3-ylacetyl)glycyl]amino}methyl)benzoyl]leucylthreonylvalineChEBI
Registry NumbersSources
Reaxys:10758253Reaxys
Citations