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CHEBI:195371 - SN50

ChEBI IDCHEBI:195371
ChEBI NameSN50
Stars
DefinitionA 26-amino acid peptide with formula C129H230N36O29S. It is a cell permeable inhibitor of NF-κB translocation.
Last Modified14 July 2023
SubmitterKalpana P
DownloadsMolfile
FormulaC129H230N36O29S
Net Charge0
Average Mass2781.549
Monoisotopic Mass2779.73502
SMILESCSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C)C(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C129H230N36O29S/c1-64(2)57-87(156-117(183)92(62-69(11)12)158-123(189)100(72(17)18)161-106(172)78(25)143-119(185)94-41-35-54-164(94)126(192)93(63-70(13)14)159-118(184)90(60-67(7)8)154-104(170)76(23)144-121(187)99(71(15)16)160-105(171)77(24)141-102(168)74(21)132)113(179)142-75(22)103(169)153-89(59-66(5)6)116(182)157-88(58-65(3)4)114(180)145-79(26)124(190)163-53-34-42-95(163)120(186)162-101(73(19)20)122(188)151-85(45-47-98(134)167)112(178)149-82(39-32-51-139-128(135)136)108(174)146-80(37-28-30-49-130)107(173)148-83(40-33-52-140-129(137)138)109(175)150-84(44-46-97(133)166)111(177)147-81(38-29-31-50-131)110(176)155-91(61-68(9)10)115(181)152-86(48-56-195-27)125(191)165-55-36-43-96(165)127(193)194/h64-96,99-101H,28-63,130-132H2,1-27H3,(H2,133,166)(H2,134,167)(H,141,168)(H,142,179)(H,143,185)(H,144,187)(H,145,180)(H,146,174)(H,147,177)(H,148,173)(H,149,178)(H,150,175)(H,151,188)(H,152,181)(H,153,169)(H,154,170)(H,155,176)(H,156,183)(H,157,182)(H,158,189)(H,159,184)(H,160,171)(H,161,172)(H,162,186)(H,193,194)(H4,135,136,139)(H4,137,138,140)/t74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-,101-/m0/s1
InChIKeyFAWLNURBQMTKEB-URDPEVQOSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
NF-kappaB inhibitor  An inhibitor of NF-κB (nuclear factor κ-light-chain-enhancer of activated B cells), a protein complex involved in the transcription of DNA.
Applications:
anti-inflammatory agent  Any compound that has anti-inflammatory effects.
cardioprotective agent  Any protective agent that is able to prevent damage to the heart.
ChEBI Ontology
Outgoing Relation(s)
SN50 (CHEBI:195371) has role anti-inflammatory agent (CHEBI:67079)
SN50 (CHEBI:195371) has role cardioprotective agent (CHEBI:77307)
SN50 (CHEBI:195371) has role NF-κB inhibitor (CHEBI:73240)
SN50 (CHEBI:195371) is a polypeptide (CHEBI:15841)
IUPAC Name 
L-alanyl-L-alanyl-L-valyl-L-alanyl-L-leucyl-L-leucyl-L-prolyl-L-alanyl-L-valyl-L-leucyl-L-leucyl-L-alanyl-L-leucyl-L-leucyl-L-alanyl-L-prolyl-L-valyl-L-glutaminyl-L-arginyl-L-lysyl-L-arginyl-L-glutaminyl-L-lysyl-L-leucyl-L-methionyl-L-proline
Synonyms  Source
AAVALLPAVLLALLAPVQRKRQKLMPChEBI
H-Ala-Ala-Val-Ala-Leu-Leu-Pro-Ala-Val-Leu-Leu-Ala-Leu-Leu-Ala-Pro-Val-Gln-Arg-Lys-Arg-Gln-Lys-Leu-Met-Pro-OHChEBI
NF-κB SN50ChEBI
H-AAVALLPAVLLALLAPVQRKRQKLMP-OHChEBI
L-Ala-L-Ala-L-Val-L-Ala-L-Leu-L-Leu-L-Pro-L-Ala-L-Val-L-Leu-L-Leu-L-Ala-L-Leu-L-Leu-L-Ala-L-Pro-L-Val-L-Gln-L-Arg-L-Lys-L-Arg-L-Gln-L-Lys-L-Leu-L-Met-L-ProChEBI
SN-50ChEBI
Manual XrefsDatabases
AU2008303928Patent
EP2197469Patent
Registry NumbersSources
CAS:213546-53-3SUBMITTER
Citations