casoxin C   Click here for help

GtoPdb Ligand ID: 10224

Comment: Casoxin C is a bioactive peptide derived from a tryptic digest of bovine κ-casein [1]. It shares sequence homology with complement peptide C3a(70-77) and acts as an agonist of the C3a complement peptide receptor.
The HELM annotation for the peptide sequence is PEPTIDE1{Y.I.P.I.Q.Y.V.L.S.R}$$$$.
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES CCC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCN=C(N)N)CO)CC(C)C)C(C)C)Cc1ccc(cc1)O)CCC(=O)N)NC(=O)C1CCCN1C(=O)C(C(CC)C)NC(=O)C(Cc1ccc(cc1)O)N)C
Isomeric SMILES CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCN=C(N)N)CO)CC(C)C)C(C)C)Cc1ccc(cc1)O)CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](Cc1ccc(cc1)O)N)C
InChI InChI=1S/C60H94N14O15/c1-9-33(7)48(72-55(84)45-14-12-26-74(45)58(87)49(34(8)10-2)73-50(79)39(61)28-35-15-19-37(76)20-16-35)57(86)66-40(23-24-46(62)78)51(80)68-43(29-36-17-21-38(77)22-18-36)53(82)71-47(32(5)6)56(85)69-42(27-31(3)4)52(81)70-44(30-75)54(83)67-41(59(88)89)13-11-25-65-60(63)64/h15-22,31-34,39-45,47-49,75-77H,9-14,23-30,61H2,1-8H3,(H2,62,78)(H,66,86)(H,67,83)(H,68,80)(H,69,85)(H,70,81)(H,71,82)(H,72,84)(H,73,79)(H,88,89)(H4,63,64,65)/t33-,34-,39-,40-,41-,42-,43-,44-,45-,47-,48-,49-/m0/s1
InChI Key FLMZYYASMMUDFC-FJKDSYQFSA-N
Classification Click here for help
Compound class Peptide or derivative
IUPAC Name Click here for help
L-tyrosyl-L-isoleucyl-L-prolyl-L-isoleucyl-L-glutaminyl-L-tyrosyl-L-valyl-L-leucyl-L-seryl-L-arginine
Database Links Click here for help
GtoPdb PubChem SID 381744906
PubChem CID 25254550
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