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α-Conotoxin PIA

CAT: 0804-HY-P1268Size: InquireDry Ice: NoHazardous: No
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CAS Number
669050-68-4
UNSPSC Description
α-Conotoxin PIA is a nicotinic acetylcholine receptor (nAChR) antagonist that targets nAChR subtypes containing α6 and α3 subunits. α-Conotoxin PIA has the potential for the research of Parkinson’s disease, and schizophrenia[1]。
Target Antigen
nAChR
Type
Peptides
Related Pathways
Membrane Transporter/Ion Channel;Neuronal Signaling
Applications
Neuroscience-Neurodegeneration
Field of Research
Neurological Disease
Solubility
H2O
Smiles
O=C1N2[C@](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@]([C@H](CC)C)(C(=O)N[C@H](C(N)=O)CSSC[C@@]3(NC(=O)[C@@H](NC(=O)[C@H]4N(C([C@@H](NC([C@H](CCCNC(=N)N)N)=O)CC(O)=O)=O)CCC4)CSSC[C@@](C(=O)N[C@@]([C@@H](C)O)(C(=O)N[C@@H]([C@H](C)C)C(=O)N[C@@H](CC5=CN=CN5)C(=O)N[C@H]1CC(N)=O)[H])(NC(=O)[C@H]([C@H](C)C)NC(=O)[C@]6(N(C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC3=O)CCC6)[H])[H])[H])[H])(CCC2)[H]
Molecular Weight
1981.26
References & Citations
[1]Seung-Wook Chi, et al. Solution Structure of Alpha-Conotoxin PIA, a Novel Antagonist of alpha6 Subunit Containing Nicotinic Acetylcholine Receptors. Biochem Biophys Res Commun. 2005 Dec 30;338(4):1990-7.
Shipping Conditions
Room temperature
Clinical Information
No Development Reported

Chemical Information

alpha-conotoxin PIA
CAS Number669050-68-4
PubChem CID131954569
IUPAC Name3-[(2-amino-5-carbamimidamidopentanoyl)amino]-4-[2-[[21,45-bis(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-9-butan-2-yl-6-carbamoyl-30-(1-hydroxyethyl)-48-(hydroxymethyl)-24-(1H-imidazol-4-ylmethyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27,36-di(propan-2-yl)-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-53-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
Molecular FormulaC79H125N27O25S4
Molecular Weight1981.3
XLogP-11
Topological Polar Surface Area936
Hydrogen Bond Donor Count26
Hydrogen Bond Acceptor Count32
Rotatable Bond Count28
Heavy Atom Count135
Formal Charge0
Complexity4340
SMILES
CCC(C)C1C(=O)NC(CSSCC2C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(CSSCC(C(=O)N2)NC(=O)C4CCCN4C(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N5CCCC5C(=O)NC(C(=O)N1)CCC(=O)N)CC(=O)N)CC6=CNC=N6)C(C)C)C(C)O)C(C)C)CC(=O)N)CO)C(=O)N
InChI
InChI=1S/C79H125N27O25S4/c1-8-36(6)59-74(127)96-46(61(84)114)29-132-133-30-47-66(119)95-45(28-107)65(118)94-43(25-55(83)111)77(130)106-22-12-16-52(106)71(124)100-57(34(2)3)73(126)99-49(32-135-134-31-48(67(120)97-47)98-70(123)51-15-11-21-105(51)78(131)44(26-56(112)113)92-62(115)39(80)13-9-19-88-79(85)86)68(121)103-60(37(7)108)75(128)101-58(35(4)5)72(125)91-41(23-38-27-87-33-89-38)64(117)93-42(24-54(82)110)76(129)104-20-10-14-50(104)69(122)90-40(63(116)102-59)17-18-53(81)109/h27,33-37,39-52,57-60,107-108H,8-26,28-32,80H2,1-7H3,(H2,81,109)(H2,82,110)(H2,83,111)(H2,84,114)(H,87,89)(H,90,122)(H,91,125)(H,92,115)(H,93,117)(H,94,118)(H,95,119)(H,96,127)(H,97,120)(H,98,123)(H,99,126)(H,100,124)(H,101,128)(H,102,116)(H,103,121)(H,112,113)(H4,85,86,88)
InChIKey
WINQUAHGULGZED-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of alpha-conotoxin PIA
CAS: 669050-68-4
CID: 131954569
Formula: C79H125N27O25S4
MW: 1981.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1981.3
XLogP3-11
Hydrogen Bond Donor Count26
Hydrogen Bond Acceptor Count32
Rotatable Bond Count28
Exact Mass1979.8222773
Monoisotopic Mass1979.8222773
Topological Polar Surface Area936 Ų
Heavy Atom Count135
Formal Charge0
Complexity4340
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count20
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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