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CHEBI:86314 - cyclo(ENPVVHFFFNIVTPRTP)

ChEBI IDCHEBI:86314
ChEBI Namecyclo(ENPVVHFFFNIVTPRTP)
Stars
DefinitionA 17-membered homodetic cyclic peptide comprising the sequence -Arg-Thr-Pro-Glu-Asp-Pro-Val-Val-His-Phe-Phe-Phe-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 phenylalanyl [MBP83-99(F91)].
Last Modified15 July 2015
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC96H139N25O22
Net Charge0
Average Mass1995.321
Monoisotopic Mass1994.05265
SMILESCCC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)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/C96H139N25O22/c1-11-52(8)76-92(140)115-75(51(6)7)91(139)118-78(54(10)123)95(143)121-40-23-32-67(121)86(134)105-59(31-21-37-103-96(100)101)80(128)117-77(53(9)122)94(142)120-39-24-33-68(120)87(135)106-60(35-36-70(97)124)79(127)112-66(46-72(99)126)93(141)119-38-22-34-69(119)88(136)113-74(50(4)5)90(138)114-73(49(2)3)89(137)111-64(44-58-47-102-48-104-58)84(132)109-62(42-56-27-17-13-18-28-56)82(130)107-61(41-55-25-15-12-16-26-55)81(129)108-63(43-57-29-19-14-20-30-57)83(131)110-65(45-71(98)125)85(133)116-76/h12-20,25-30,47-54,59-69,73-78,122-123H,11,21-24,31-46H2,1-10H3,(H2,97,124)(H2,98,125)(H2,99,126)(H,102,104)(H,105,134)(H,106,135)(H,107,130)(H,108,129)(H,109,132)(H,110,131)(H,111,137)(H,112,127)(H,113,136)(H,114,138)(H,115,140)(H,116,133)(H,117,128)(H,118,139)(H4,100,101,103)/t52?,53?,54?,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,73-,74-,75-,76-,77-,78-/m0/s1
InChIKeyGIXVDDGYFSMRTF-MACYSQAKSA-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(ENPVVHFFFNIVTPRTP) (CHEBI:86314) 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-phenylalanyl-L-asparaginyl-L-isoleucyl-L-valyl-L-threonyl-L-prolyl)
Synonyms  Source
cyclo(-Arg-Thr-Pro-Glu-Asp-Pro-Val-Val-His-Phe-Phe-Phe-Asp-Ile-Val-Thr-Pro-)JCBN
cyclo(83-89)MBP83-99(F91)ChEBI
Citations