Name: α-Conotoxin PIA
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT218852060
Cas No:669050-68-4
常用名:α-Conotoxin PIA
别名:α-芋螺毒素 PIA
IUPAC:(3S)-3-[(2S)-2-amino-5-carbamimidamidopentanamido]-4-[(2S)-2-{[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-9-[(2S)-butan-2-yl]-6-carbamoyl-12-(2-carbamoylethyl)-21,45-bis(carbamoylmethyl)-30-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-24-[(1H-imidazol-5-yl)methyl]-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27,36-bis(propan-2-yl)-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecaazatetracyclo[31.17.7.0^{15,19}.0^{39,43}]heptapentacontan-53-yl]carbamoyl}pyrrolidin-1-yl]-4-oxobutanoic acid
IUPAC:(3S)-3-[(2S)-2-amino-5-carbamimidamidopentanamido]-4-[(2S)-2-{[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-9-[(2S)-butan-2-yl]-6-carbamoyl-12-(2-carbamoylethyl)-21,45-bis(carbamoylmethyl)-30-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-24-[(1H-imidazol-5-yl)methyl]-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27,36-bis(propan-2-yl)-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecaazatetracyclo[31.17.7.0^{15,19}.0^{39,43}]heptapentacontan-53-yl]carbamoyl}pyrrolidin-1-yl]-4-oxobutanoic acid
InChI key:WINQUAHGULGZED-YTEPHYKOSA-N

分子式:C79H125N27O25S4
分子量:1981.27
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@]([H])(NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@]([H])(CSSC[C@H](NC(=O)[C@@]([H])(NC(=O)[C@H](CCC(N)=O)NC2=O)[C@@H](C)CC)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@@]2([H])C(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](C)O)C(C)C
SMILES:[H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@]([H])(NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@]([H])(CSSC[C@H](NC(=O)[C@@]([H])(NC(=O)[C@H](CCC(N)=O)NC2=O)[C@@H](C)CC)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@@]2([H])C(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](C)O)C(C)C

Selective antagonist of α6-containing nicotinic receptors that discriminates between the closely related α6 and α3 subunits (IC50 values are 0.95 and 74.2 nM for rat α6/α3β2β3 and α3β2 receptors respectively).

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