EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:60228 - Ac-Asp-N6-(5-chloropentanoyl)-KATIGFEVQEE

ChEBI IDCHEBI:60228
ChEBI NameAc-Asp-N6-(5-chloropentanoyl)-KATIGFEVQEE
Stars
ASCII NameAc-Asp-N(6)-(5-chloropentanoyl)-KATIGFEVQEE
DefinitionA mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 5-chloropentanoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine.
Last Modified29 November 2010
Submitterzjosephs
DownloadsMolfile
FormulaC66H101ClN14O25
Net Charge0
Average Mass1526.060
Monoisotopic Mass1524.67508
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCCl)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
InChIInChI=1S/C66H101ClN14O25/c1-8-34(4)54(80-65(104)55(36(6)82)81-56(95)35(5)71-57(96)39(18-13-15-29-69-47(85)19-12-14-28-67)74-62(101)45(31-52(93)94)72-37(7)83)63(102)70-32-48(86)73-44(30-38-16-10-9-11-17-38)61(100)76-42(22-26-50(89)90)60(99)79-53(33(2)3)64(103)77-40(20-24-46(68)84)58(97)75-41(21-25-49(87)88)59(98)78-43(66(105)106)23-27-51(91)92/h9-11,16-17,33-36,39-45,53-55,82H,8,12-15,18-32H2,1-7H3,(H2,68,84)(H,69,85)(H,70,102)(H,71,96)(H,72,83)(H,73,86)(H,74,101)(H,75,97)(H,76,100)(H,77,103)(H,78,98)(H,79,99)(H,80,104)(H,81,95)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,105,106)/t34-,35-,36+,39-,40-,41-,42-,43-,44-,45-,53-,54-,55-/m0/s1
InChIKeyRTXFHMXZGNIMKF-ZZTLMXJHSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
mimotope  Any macromolecule whose structure mimics that of an epitope. When applied to immunisation, a mimotope induces the desired antibody specificities exclusively based on the principle of molecular mimicry.
ChEBI Ontology
Outgoing Relation(s)
Ac-Asp-N6-(5-chloropentanoyl)-KATIGFEVQEE (CHEBI:60228) has role mimotope (CHEBI:60218)
Ac-Asp-N6-(5-chloropentanoyl)-KATIGFEVQEE (CHEBI:60228) is a lipopeptide (CHEBI:46895)
Ac-Asp-N6-(5-chloropentanoyl)-KATIGFEVQEE (CHEBI:60228) is a polypeptide (CHEBI:15841)
IUPAC Name 
N-acetyl-L-α-aspartyl-N6-(5-chloropentanoyl)-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-α-glutamyl-L-valyl-L-glutaminyl-L-α-glutamyl-L-glutamic acid
Synonyms  Source
Ac-Asp-N6-(5-chloropentanoyl)-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-GluChEBI
N-ethanoyl-L-α-aspartyl-N6-(5-chloropentanoyl)-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-α-glutamyl-L-valyl-L-glutaminyl-L-α-glutamyl-L-glutamic acidChEBI
Citations