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CHEBI:63871 - N-(3-{[(N-{2-[(β-Ala-Leu-Ala)NH]ethyl}-Trp)amino]methyl}benzoyl)-Leu-Thr-Val

ChEBI IDCHEBI:63871
ChEBI NameN-(3-{[(N-{2-[(β-Ala-Leu-Ala)NH]ethyl}-Trp)amino]methyl}benzoyl)-Leu-Thr-Val
Stars
ASCII NameN-(3-{[(N-{2-[(beta-Ala-Leu-Ala)NH]ethyl}-Trp)amino]methyl}benzoyl)-Leu-Thr-Val
DefinitionAn oligopeptide composed of the tripeptide unit β-alanyl-L-leucyl-L-alanyl which is connected via an aminoethyl spacer to the amino terminus of the pseudopeptide fragment N-{3-[(L-tryptophylamino)methyl]benzoyl}-L-leucyl-L-threonyl-L-valine.
Last Modified9 February 2012
SubmitterSteve
DownloadsMolfile
FormulaC48H72N10O10
Net Charge0
Average Mass949.164
Monoisotopic Mass948.54329
SMILESCC(C)C[C@H](NC(=O)CCN)C(=O)N[C@@H](C)C(=O)NCCN[C@@H](Cc1cnc2ccccc12)C(=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
InChIInChI=1S/C48H72N10O10/c1-26(2)20-37(55-39(60)16-17-49)45(64)54-29(7)42(61)51-19-18-50-36(23-33-25-52-35-15-10-9-14-34(33)35)44(63)53-24-31-12-11-13-32(22-31)43(62)56-38(21-27(3)4)46(65)58-41(30(8)59)47(66)57-40(28(5)6)48(67)68/h9-15,22,25-30,36-38,40-41,50,52,59H,16-21,23-24,49H2,1-8H3,(H,51,61)(H,53,63)(H,54,64)(H,55,60)(H,56,62)(H,57,66)(H,58,65)(H,67,68)/t29-,30+,36-,37-,38-,40-,41-/m0/s1
InChIKeyUXPAANVOZHSFOS-IUSUHJFCSA-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}-Trp)amino]methyl}benzoyl)-Leu-Thr-Val (CHEBI:63871) has role peptidomimetic (CHEBI:63175)
N-(3-{[(N-{2-[(β-Ala-Leu-Ala)NH]ethyl}-Trp)amino]methyl}benzoyl)-Leu-Thr-Val (CHEBI:63871) is a oligopeptide (CHEBI:25676)
IUPAC Name 
N-(3-{[(N-{2-[(β-alanyl-L-leucyl-L-alanyl)amino]ethyl}-L-tryptophyl)amino]methyl}benzoyl)-L-leucyl-L-threonyl-L-valine
Synonyms  Source
N-(3-{[(N-{2-[(β-alanylleucylalanyl)amino]ethyl}tryptophyl)amino]methyl}benzoyl)leucylthreonylvalineChEBI
βALAG(ΨCH2NH)W-(3-aminomethylbenzoic acid)-LTVChEBI
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