mast cell degranulating peptide   

GtoPdb Ligand ID: 2548

Synonyms: MCD peptide | MCDP | Peptide 401
Comment: From the venom of Apis mellifera (European honeybee)
2D Structure
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SMILES / InChI / InChIKey
Canonical SMILES NCCCCC1NC(=O)C(CCCNC(=N)N)NC(=O)C2CSSCC(NC(=O)C(NC(=O)C(CSSCC(NC(=O)C(NC1=O)C(CC)C)C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CC(=O)N)CCCCN)NC(=O)C(NC(=O)C(C(CC)C)N)CCCCN)CC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1N=CN=C1)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1C(C(=O)NC(C(=O)NC(C(=O)N2)C(CC)C)CC2N=CN=C2)CCC1)CCCCN)C(CC)C)C(C)C
Isomeric SMILES NCCCCC1NC(=O)C(CCCNC(=N)N)NC(=O)C2CSSCC(NC(=O)C(NC(=O)C(CSSCC(NC(=O)C(NC1=O)C(CC)C)C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CC(=O)N)CCCCN)NC(=O)C(NC(=O)C(C(CC)C)N)CCCCN)CC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1N=CN=C1)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1C(C(=O)NC(C(=O)NC(C(=O)N2)C(CC)C)CC2N=CN=C2)CCC1)CCCCN)C(CC)C)C(C)C
InChI InChI=1S/C110H192N40O24S4/c1-11-58(7)83(118)103(169)136-66(30-17-22-38-113)94(160)142-77-53-176-175-51-75(89(155)128-50-82(153)131-64(28-15-20-36-111)90(156)138-71(88(119)154)46-80(116)151)144-106(172)85(59(8)12-2)147-95(161)67(31-18-23-39-114)132-92(158)68(33-25-41-126-109(120)121)135-100(166)78-54-178-177-52-76(143-96(162)74(47-81(117)152)140-101(77)167)99(165)134-65(29-16-21-37-112)91(157)133-69(34-26-42-127-110(122)123)93(159)139-72(44-62-48-124-55-129-62)97(163)146-84(57(5)6)104(170)149-87(61(10)14-4)105(171)137-70(32-19-24-40-115)108(174)150-43-27-35-79(150)102(168)141-73(45-63-49-125-56-130-63)98(164)148-86(60(9)13-3)107(173)145-78/h48-49,55-79,83-87H,11-47,50-54,111-115,118H2,1-10H3,(H2,116,151)(H2,117,152)(H2,119,154)(H,128,155)(H,131,153)(H,132,158)(H,133,157)(H,134,165)(H,135,166)(H,136,169)(H,137,171)(H,138,156)(H,139,159)(H,140,167)(H,141,168)(H,142,160)(H,143,162)(H,144,172)(H,145,173)(H,146,163)(H,147,161)(H,148,164)(H,149,170)(H4,120,121,126)(H4,122,123,127)
InChI Key QMBRLNFAEHGOLY-UHFFFAOYSA-N
Peptide Sequence
IKCNCKRHVIKPHICRKICGKN
Ile-Lys-Cys-Asn-Cys-Lys-Arg-His-Val-Ile-Lys-Pro-His-Ile-Cys-Arg-Lys-Ile-Cys-Gly-Lys-Asn-NH2
Post-translational Modification
C-terminal residue is asparagine amide; disulphide bond formation between cysteine residues at positions 3 and 15 and 5 and 19
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Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel