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CHEBI:86479 - cyclo(ENPVVHFFYNIVTPRTP)

ChEBI IDCHEBI:86479
ChEBI Namecyclo(ENPVVHFFYNIVTPRTP)
Stars
DefinitionA 17-membered homodetic cyclic peptide comprising the sequence -Arg-Thr-Pro-Glu-Asp-Pro-Val-Val-His-Phe-Phe-Tyr-Asp-Ile-Val-Thr-Pro-. Cyclic analogue with head-to-tail cyclisation of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by tyrosyl [MBP83-99(Y91)].
Last Modified15 July 2015
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC96H139N25O23
Net Charge0
Average Mass2011.320
Monoisotopic Mass2010.04757
SMILESCCC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cncn2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)O)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C96H139N25O23/c1-11-51(8)76-92(141)115-75(50(6)7)91(140)118-78(53(10)123)95(144)121-39-20-27-67(121)86(135)105-59(26-18-36-103-96(100)101)80(129)117-77(52(9)122)94(143)120-38-21-28-68(120)87(136)106-60(34-35-70(97)125)79(128)112-66(45-72(99)127)93(142)119-37-19-29-69(119)88(137)113-74(49(4)5)90(139)114-73(48(2)3)89(138)111-64(43-57-46-102-47-104-57)84(133)109-62(41-55-24-16-13-17-25-55)82(131)107-61(40-54-22-14-12-15-23-54)81(130)108-63(42-56-30-32-58(124)33-31-56)83(132)110-65(44-71(98)126)85(134)116-76/h12-17,22-25,30-33,46-53,59-69,73-78,122-124H,11,18-21,26-29,34-45H2,1-10H3,(H2,97,125)(H2,98,126)(H2,99,127)(H,102,104)(H,105,135)(H,106,136)(H,107,131)(H,108,130)(H,109,133)(H,110,132)(H,111,138)(H,112,128)(H,113,137)(H,114,139)(H,115,141)(H,116,134)(H,117,129)(H,118,140)(H4,100,101,103)/t51?,52?,53?,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,73-,74-,75-,76-,77-,78-/m0/s1
InChIKeyQNNNUXVXMXIGPF-RAOSYMPNSA-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)
cyclo(ENPVVHFFYNIVTPRTP) (CHEBI:86479) is a homodetic cyclic peptide (CHEBI:24613)
IUPAC Name 
cyclo(L-arginyl-L-threonyl-L-prolyl-L-glutaminyl-L-asparaginyl-L-prolyl-L-valyl-L-valyl-L-histidyl-L-phenylalanyl-L-phenylalanyl-L-tyrosyl-L-asparaginyl-L-isoleucyl-L-valyl-L-threonyl-L-prolyl)
Synonyms  Source
cyclo(-Arg-Thr-Pro-Glu-Asp-Pro-Val-Val-His-Phe-Phe-Tyr-Asp-Ile-Val-Thr-Pro-)JCBN
cyclo(83-89)MBP83-99(Y91)ChEBI
Citations