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Α-Conotoxin PnIA

CAT: 1410-M30730Size: 1 EachDry Ice: NoHazardous: No
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Description
Selective antagonist of α3β2 nAChR receptors (IC50 values are 9.56 and 252 nM for α3β2 and α7 receptors respectively) .
CAS Number
705300-84-1
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
1622.82
Molecular Formula
C65H95N19O22S4
Notes
Research use only, not for human use.
Receptor
——

Chemical Information

alpha-conotoxin PnIA

blocks neuronal acetylcholine receptors of Aplysia; isolated from the snail Conus pennaceus; amino acid sequence in first source

CAS Number705300-84-1
PubChem CID73755066
IUPAC Name2-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,42S,48S,51S,56R)-56-[(2-aminoacetyl)amino]-21,24-bis(2-amino-2-oxoethyl)-6-carbamoyl-51-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-27,30-dimethyl-48-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,41,47,50,53,55-tetradecaoxo-3,4,58,59-tetrathia-7,10,13,19,22,25,28,31,34,40,46,49,52,54-tetradecazapentacyclo[31.20.7.015,19.036,40.042,46]hexacontan-12-yl]acetic acid
Molecular FormulaC65H95N19O22S4
Molecular Weight1622.8
XLogP-9.3
Topological Polar Surface Area744
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count27
Rotatable Bond Count14
Heavy Atom Count110
Formal Charge0
Complexity3450
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@@H](CSSC[C@@H](C(=O)N3)NC(=O)CN)C(=O)N[C@H](C(=O)N1)C)CC(C)C)CO)C(=O)N)CC6=CC=C(C=C6)O)CC(=O)O)CC(=O)N)CC(=O)N
InChI
InChI=1S/C65H95N19O22S4/c1-29(2)18-37-63(104)84-17-7-10-46(84)65(106)83-16-6-9-45(83)62(103)81-42-27-110-108-26-41(72-49(89)23-66)59(100)80-43(60(101)78-39(24-85)57(98)76-37)28-109-107-25-40(51(69)92)79-54(95)34(19-32-11-13-33(86)14-12-32)74-56(97)36(22-50(90)91)75-61(102)44-8-5-15-82(44)64(105)38(21-48(68)88)77-55(96)35(20-47(67)87)73-53(94)31(4)70-52(93)30(3)71-58(42)99/h11-14,29-31,34-46,85-86H,5-10,15-28,66H2,1-4H3,(H2,67,87)(H2,68,88)(H2,69,92)(H,70,93)(H,71,99)(H,72,89)(H,73,94)(H,74,97)(H,75,102)(H,76,98)(H,77,96)(H,78,101)(H,79,95)(H,80,100)(H,81,103)(H,90,91)/t30-,31-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
InChIKey
VUVGEYBNLLGGBG-MVPSLEAZSA-N
Chemical Structure
2D Structure
2D structure of alpha-conotoxin PnIA
CAS: 705300-84-1
CID: 73755066
Formula: C65H95N19O22S4
MW: 1622.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1622.8
XLogP3-9.3
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count27
Rotatable Bond Count14
Exact Mass1621.5781904
Monoisotopic Mass1621.5781904
Topological Polar Surface Area744 Ų
Heavy Atom Count110
Formal Charge0
Complexity3450
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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