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

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结构编辑

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HIT ID:HIT219612329
Cas No:
常用名:α-Conotoxin PIA TFA
别名:α-芋螺毒素 PIA 三氟乙酸盐
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; trifluoroacetic 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; trifluoroacetic acid
InChI key:InChIKey=OXRMQHFTSIPIHJ-CCOFBLJQSA-N

分子式:C81H126F3N27O27S4
分子量:2095.3
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:OC(=O)C(F)(F)F.[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:OC(=O)C(F)(F)F.[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

α-Conotoxin PIA TFA是一种nAChR(nicotinic acetylcholine receptor)拮抗剂，主要靶向含有α6和α3亚基的nAChR亚型，对α6/α3β2β3 nAChR的选择性远高于α3β2 nAChR，可用于帕金森病和精神分裂症。

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