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ω-Agatoxin TK

CAT: 0931-TP2088Size: 10 µgDry Ice: NoHazardous: No
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CAT#:0931-TP2088Size:10 µg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
158484-42-5
Target
Calcium Channel
Related Pathways
Membrane transporter/Ion channel, Metabolism
Bioactivity
Selective blocker of CaV2.1 P/Q-type calcium channels.
Molecular Formula
C215H337N65O70S10
Molecular Weight
5273.02
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

omega-agatoxin TK
CAS Number158484-42-5
PubChem CID90488781
IUPAC Name4-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
Molecular FormulaC215H337N65O70S10
Molecular Weight5273
XLogP-22.9
Topological Polar Surface Area2430
Hydrogen Bond Donor Count77
Hydrogen Bond Acceptor Count87
Rotatable Bond Count106
Heavy Atom Count360
Formal Charge0
Complexity13000
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
InChI
InChI=1S/C215H337N65O70S10/c1-19-101(8)163-203(341)239-88-156(295)273-167(107(14)284)207(345)261-134(79-150(220)289)187(325)268-139-91-353-355-93-141(196(334)263-137(89-281)191(329)250-126(62-72-352-18)183(321)274-163)264-179(317)120(44-32-66-230-213(223)224)247-195(333)143-95-357-359-97-145-199(337)277-168(108(15)285)208(346)260-132(77-112-82-233-116-40-26-25-39-114(112)116)175(313)235-83-151(290)234-84-155(294)272-166(106(13)283)206(344)252-119(42-28-30-64-217)178(316)265-142(94-356-360-98-146(267-181(319)124(249-194(139)332)56-60-160(302)303)200(338)278-169(109(16)286)210(348)280-70-36-48-148(280)201(339)251-121(45-33-67-231-214(225)226)177(315)255-129(74-100(6)7)190(328)275-165(103(10)21-3)205(343)253-125(61-71-351-17)182(320)248-122(54-58-158(298)299)173(311)237-87-154(293)244-128(73-99(4)5)185(323)262-138(90-282)192(330)257-131(75-110-37-23-22-24-38-110)184(322)241-105(12)211(349)350)197(335)270-140(193(331)246-117(43-31-65-229-212(221)222)172(310)236-86-153(292)243-127(46-34-68-232-215(227)228)209(347)279-69-35-47-147(279)202(340)271-143)92-354-358-96-144(269-186(324)133(78-149(219)288)258-188(326)135(80-161(304)305)254-171(309)115(218)53-57-157(296)297)198(336)276-164(102(9)20-2)204(342)240-104(11)170(308)245-123(55-59-159(300)301)180(318)259-136(81-162(306)307)189(327)256-130(76-111-49-51-113(287)52-50-111)174(312)238-85-152(291)242-118(176(314)266-145)41-27-29-63-216/h22-26,37-40,49-52,82,99-109,115,117-148,163-169,233,281-287H,19-21,27-36,41-48,53-81,83-98,216-218H2,1-18H3,(H2,219,288)(H2,220,289)(H,234,290)(H,235,313)(H,236,310)(H,237,311)(H,238,312)(H,239,341)(H,240,342)(H,241,322)(H,242,291)(H,243,292)(H,244,293)(H,245,308)(H,246,331)(H,247,333)(H,248,320)(H,249,332)(H,250,329)(H,251,339)(H,252,344)(H,253,343)(H,254,309)(H,255,315)(H,256,327)(H,257,330)(H,258,326)(H,259,318)(H,260,346)(H,261,345)(H,262,323)(H,263,334)(H,264,317)(H,265,316)(H,266,314)(H,267,319)(H,268,325)(H,269,324)(H,270,335)(H,271,340)(H,272,294)(H,273,295)(H,274,321)(H,275,328)(H,276,336)(H,277,337)(H,278,338)(H,296,297)(H,298,299)(H,300,301)(H,302,303)(H,304,305)(H,306,307)(H,349,350)(H4,221,222,229)(H4,223,224,230)(H4,225,226,231)(H4,227,228,232)
InChIKey
MBXCGHHUBOKUGG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of omega-agatoxin TK
CAS: 158484-42-5
CID: 90488781
Formula: C215H337N65O70S10
MW: 5273
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight5273
XLogP3-22.9
Hydrogen Bond Donor Count77
Hydrogen Bond Acceptor Count87
Rotatable Bond Count106
Exact Mass5271.2082908
Monoisotopic Mass5269.2015811
Topological Polar Surface Area2430 Ų
Heavy Atom Count360
Formal Charge0
Complexity13000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count49
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
4030173.1000Ω-Agatoxin IVa
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MBS5779348Agatoxin-489
11AGA001-00100ω-agatoxin-IVA
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MBS405969-01Omega-Agatoxin TK

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