Name: Maurotoxin
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT218851644
Cas No:188240-41-7
常用名:Maurotoxin
IUPAC:2-[(1R,4S,7S,13S,16R,19S,22S,25S,28S,34R,40S,43S,46S,49S,52R,57R,60S,66S,69S,72S,79R,82S,85S,88S,91S)-79-{[(1S)-5-amino-1-{[(4R,10S,13R)-4-carbamoyl-10-[(4-hydroxyphenyl)methyl]-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecan-13-yl]carbamoyl}pentyl]carbamoyl}-57-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-hydroxypropanamido]-22,49,69,85-tetrakis(4-aminobutyl)-91-[(2S)-butan-2-yl]-19-(3-carbamimidamidopropyl)-25-(2-carbamoylethyl)-43,88-bis(carbamoylmethyl)-28,60-bis[(1R)-1-hydroxyethyl]-66,82-bis(hydroxymethyl)-4-[(4-hydroxyphenyl)methyl]-7,46-dimethyl-2,5,8,14,17,20,23,26,29,32,35,41,44,47,50,58,61,64,67,70,73,81,84,87,90,93-hexacosaoxo-54,55,76,77,95,96-hexathia-3,6,9,15,18,21,24,27,30,33,36,42,45,48,51,59,62,65,68,71,74,80,83,86,89,92-hexacosaazapentacyclo[50.22.19.4^{16,34}.0^{9,13}.0^{36,40}]heptanonacontan-72-yl]acetic acid
IUPAC:2-[(1R,4S,7S,13S,16R,19S,22S,25S,28S,34R,40S,43S,46S,49S,52R,57R,60S,66S,69S,72S,79R,82S,85S,88S,91S)-79-{[(1S)-5-amino-1-{[(4R,10S,13R)-4-carbamoyl-10-[(4-hydroxyphenyl)methyl]-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecan-13-yl]carbamoyl}pentyl]carbamoyl}-57-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-hydroxypropanamido]-22,49,69,85-tetrakis(4-aminobutyl)-91-[(2S)-butan-2-yl]-19-(3-carbamimidamidopropyl)-25-(2-carbamoylethyl)-43,88-bis(carbamoylmethyl)-28,60-bis[(1R)-1-hydroxyethyl]-66,82-bis(hydroxymethyl)-4-[(4-hydroxyphenyl)methyl]-7,46-dimethyl-2,5,8,14,17,20,23,26,29,32,35,41,44,47,50,58,61,64,67,70,73,81,84,87,90,93-hexacosaoxo-54,55,76,77,95,96-hexathia-3,6,9,15,18,21,24,27,30,33,36,42,45,48,51,59,62,65,68,71,74,80,83,86,89,92-hexacosaazapentacyclo[50.22.19.4^{16,34}.0^{9,13}.0^{36,40}]heptanonacontan-72-yl]acetic acid
InChI key:HOKAAYHRQKGQGK-CUJWIOLOSA-N

分子式:C145H232N46O46S8
分子量:3612.21
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12CCCN1C(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@]([H])(NC(=O)[C@]([H])(CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@]1([H])CCCN1C(=O)[C@]1([H])CSSC[C@]([H])(NC2=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)NCC(=O)N1)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CSSC[C@H](NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(N)=O
SMILES:[H][C@@]12CCCN1C(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@]([H])(NC(=O)[C@]([H])(CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@]1([H])CCCN1C(=O)[C@]1([H])CSSC[C@]([H])(NC2=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)NCC(=O)N1)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CSSC[C@H](NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(N)=O

Maurotoxin为一种含34个残基且具四个二硫桥的毒素，源自chactoid蝎子(Scorpio maurus)。该毒素能够抑制Shaker钾通道(ShB)的K+电流，IC50值达2 nM。

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供应商
TargetMolSC
规格
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