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Chemical structure of ω-Agatoxin TK

GC12608

ω-Agatoxin TK

Also known as 4-amino-5-[[1-[[4-amino-1-[[42,63-bis(4-aminobutyl)-25-(2-amino-2-oxoethyl)-16,81-di(butan-2-yl)-34-[[1-[2-[[5-carbamimidamido-1-[[1-[[1-[[1-[[4-carboxy-1-[[2-[[1-[[1-[[1-(1-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-4,92,98-tris(3-carbamimidamidopropyl)-31,75-bis(2-carboxyethyl)-72-(carboxymethyl)-22,45,57-tris(1-hydroxyethyl)-10-(hydroxymethyl)-69-[(4-hydroxyphenyl)methyl]-54-(1H-indol-3-ylmethyl)-78-methyl-13-(2-methylsulfanylethyl)-2,5,5a,8,11,12a,14,17,20,23,26,29,32,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,90,93,96,99-dotriacontaoxo-8a,9a,14a,15a,36,37,86,87-octathia-a,3,6,6a,9,11a,12,15,18,21,24,27,30,33,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,91,94,97-dotriacontazapentacyclo[58.46.4.47,28.239,89.0100,104]hexadecahectan-84-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

ω-Agatoxin TK, a peptidyl toxin of the venom of Agelenopsis aperta, is a potent and selective P/Q type Ca2+ channel blocker

ChemicalCAS158484-42-5MW5273.02FormulaC215H337N65O70S10
CAS number
158484-42-5
Molecular weight
5273.02
Formula
C215H337N65O70S10
Solubility
Soluble in Water
InChIKey
MBXCGHHUBOKUGG-UHFFFAOYSA-N
Catalogue number
GC12608
Brand
GLPBIO
Computed properties PubChem CID 90488781 · XLogP -22.9 · TPSA 2430 Ų · H-bond donors 77
XLogP
-22.9
TPSA
2430 Ų
H-bond donors
77
H-bond acceptors
87
Rotatable bonds
106
Heavy atoms
360

SMILES CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)N)C(=O)NC(C(=O)NCC(=O)NC(C(=O)N5CCCC5C(=O)N3)CCCNC(=N)N)CCCNC(=N)N)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)CNC(=O)C(NC(=O)C(NC2=O)C(C)O)CC6=CNC7=CC=CC=C76)C(C)O)CCCCN)C(=O)NC(C(C)O)C(=O)N8CCCC8C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CC9=CC=CC=C9)C(=O)NC(C)C(=O)O)CCC(=O)O)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC4=O)CO)CCSC)C(C)CC)C(C)O)CC(=O)N)CCCNC(=N)N)CCCCN)CC1=CC=C(C=C1)O)CC(=O)O)CCC(=O)O)C

Computed descriptors from PubChem (CID 90488781), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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