EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:82640 - dermaseptin s3(1-16)-NH2

ChEBI IDCHEBI:82640
ChEBI Namedermaseptin s3(1-16)-NH2
Stars
ASCII Namedermaseptin s3(1-16)-NH2
DefinitionA sixteen membered polypeptide consisting of Ala, Leu, Trp, Lys, Asn, Met, Leu, Lys, Gly, Ile, Gly, Lys, Leu, Ala, Gly and Lys-NH2 residues joined in sequence. A fragment of the amphibian skin peptide dermaseptin s3
Last Modified10 August 2017
SubmitterSteve
DownloadsMolfile
FormulaC80H139N23O17S
Net Charge0
Average Mass1727.203
Monoisotopic Mass1726.04400
SMILESCC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C80H139N23O17S/c1-12-47(8)67(80(120)91-42-65(106)94-55(27-17-21-32-83)72(112)99-58(35-44(2)3)75(115)92-49(10)70(110)89-41-64(105)93-53(68(87)108)25-15-19-30-81)103-66(107)43-90-71(111)54(26-16-20-31-82)95-76(116)60(37-46(6)7)100-74(114)57(29-34-121-11)97-79(119)62(39-63(86)104)102-73(113)56(28-18-22-33-84)96-78(118)61(38-50-40-88-52-24-14-13-23-51(50)52)101-77(117)59(36-45(4)5)98-69(109)48(9)85/h13-14,23-24,40,44-49,53-62,67,88H,12,15-22,25-39,41-43,81-85H2,1-11H3,(H2,86,104)(H2,87,108)(H,89,110)(H,90,111)(H,91,120)(H,92,115)(H,93,105)(H,94,106)(H,95,116)(H,96,118)(H,97,119)(H,98,109)(H,99,112)(H,100,114)(H,101,117)(H,102,113)(H,103,107)/t47-,48-,49-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,67-/m0/s1
InChIKeyLZPCCPJTDUTSAB-GJZSFHTDSA-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)
dermaseptin s3(1-16)-NH2 (CHEBI:82640) is a peptidyl amide (CHEBI:15722)
dermaseptin s3(1-16)-NH2 (CHEBI:82640) is a polypeptide (CHEBI:15841)
IUPAC Name 
L-alanyl-L-leucyl-L-tryptophyl-L-lysyl-L-asparaginyl-L-methionyl-L-leucyl-L-lysylglycyl-L-isoleucylglycyl-L-lysyl-L-leucyl-L-alanylglycyl-L-lysinamide
Synonyms  Source
Ala-Leu-Trp-Lys-Asn-Met-Leu-Lys-Gly-Ile-Gly-Lys-Leu-Ala-Gly-Lys-NH2ChEBI
ALWKNMLKGIGKLAGK-NH2ChEBI
L-Ala-L-Leu-L-Trp-L-Lys-L-Asn-L-Met-L-Leu-L-Lys-Gly-L-Ile-Gly-L-Lys-L-Leu-L-Ala-Gly-L-Lys-NH2ChEBI
Registry NumbersSources
Reaxys:9472800Reaxys
Citations