• CAS号
  • HIT ID
  • 供应商货号
  • SMILES
  • 化合物库

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  3. HIT218851823
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HIT218851823
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HIT218851823
  • HIT ID:HIT218851823
  • Cas No:752984-66-0
  • 常用名:Spinoxin
  • 别名:α-KTx6.13, SPX, Potassium channel toxin alpha-KTx 6.13
    别名:α-KTx6.13, SPX, Potassium channel toxin alpha-KTx 6.13
  • IUPAC:2-[(1R,7S,10S,13S,16S,19R,22S,28S,31S,34R,37S,40S,43S,49S,52R,57R,60S,63S,66S,69S,72R,75S,78R,81S,87R,97S,100S,103S,106S)-52-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-5-carbamimidamidopentanamido]-13,66,75,106-tetrakis(4-aminobutyl)-60-[(2S)-butan-2-yl]-40-(3-carbamimidamidopropyl)-87-carbamoyl-10-(2-carbamoylethyl)-63,100-bis(carbamoylmethyl)-7-[(1R)-1-hydroxyethyl]-28,43,49,69-tetrakis(hydroxymethyl)-31,81-bis[(4-hydroxyphenyl)methyl]-103-methyl-16-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,27,30,33,36,39,42,45,48,51,58,61,64,67,70,73,76,79,82,85,92,98,101,104,107-hentriacontaoxo-54,55,89,90,110,111,114,115-octathia-2,5,8,11,14,17,20,26,29,32,35,38,41,44,47,50,59,62,65,68,71,74,77,80,83,86,93,99,102,105,108-hentriacontaazahexacyclo[55.34.17.4^{19,78}.4^{34,72}.0^{22,26}.0^{93,97}]116n-37-yl]acetic acid
    IUPAC:2-[(1R,7S,10S,13S,16S,19R,22S,28S,31S,34R,37S,40S,43S,49S,52R,57R,60S,63S,66S,69S,72R,75S,78R,81S,87R,97S,100S,103S,106S)-52-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-5-carbamimidamidopentanamido]-13,66,75,106-tetrakis(4-aminobutyl)-60-[(2S)-butan-2-yl]-40-(3-carbamimidamidopropyl)-87-carbamoyl-10-(2-carbamoylethyl)-63,100-bis(carbamoylmethyl)-7-[(1R)-1-hydroxyethyl]-28,43,49,69-tetrakis(hydroxymethyl)-31,81-bis[(4-hydroxyphenyl)methyl]-103-methyl-16-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,27,30,33,36,39,42,45,48,51,58,61,64,67,70,73,76,79,82,85,92,98,101,104,107-hentriacontaoxo-54,55,89,90,110,111,114,115-octathia-2,5,8,11,14,17,20,26,29,32,35,38,41,44,47,50,59,62,65,68,71,74,77,80,83,86,93,99,102,105,108-hentriacontaazahexacyclo[55.34.17.4^{19,78}.4^{34,72}.0^{22,26}.0^{93,97}]116n-37-yl]acetic acid
  • InChI key:KQYLLPFIANFSSS-AZMZPAOWSA-N
  • 分子式:C147H236N48O46S9
  • 分子量:3700.34
  • 氢键供体数 (HBD):
  • 氢键受体数 (HBA):
  • LogP:
  • SMILES:[H][C@@]12CCCN1C(=O)[C@]1([H])CSSC[C@H](NC(=O)CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@]3([H])CSSC[C@]([H])(NC(=O)[C@]4([H])CCCN4C(=O)[C@H](CO)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@]4([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](CCCNC(N)=N)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC2=O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N3)C(=O)N[C@@H](CCSC)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(N)=O
    SMILES:[H][C@@]12CCCN1C(=O)[C@]1([H])CSSC[C@H](NC(=O)CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@]3([H])CSSC[C@]([H])(NC(=O)[C@]4([H])CCCN4C(=O)[C@H](CO)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@]4([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](CCCNC(N)=N)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC2=O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N3)C(=O)N[C@@H](CCSC)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(N)=O
  • Spinoxin是一种从Heterometrus spinifer蝎子毒液中提取的神经毒素，由34个氨基酸残基组成，通过4个二硫桥交联。它能有效抑制Kv1.3钾通道（IC50= 63 nM），是研发诊断及治疗自身免疫性疾病和癌症策略时的潜在分子靶点。
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