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  3. HIT218851702
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HIT218851702
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HIT218851702
  • HIT ID:HIT218851702
  • Cas No:2215863-74-2
  • 常用名:Urumin
  • IUPAC:(3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-5-carbamimidamidopentanamido]acetamido}propanamido]-3-phenylpropanamido]-3-methylpentanamido]-3-carbamoylpropanamido]acetamido}-5-carbamimidamidopentanamido]-3-(1H-indol-3-yl)propanamido]-3-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-[({[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-carboxyethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}ethyl]carbamoyl}-2-methylbutyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-phenylethyl]carbamoyl}butyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}propanoic acid
    IUPAC:(3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-5-carbamimidamidopentanamido]acetamido}propanamido]-3-phenylpropanamido]-3-methylpentanamido]-3-carbamoylpropanamido]acetamido}-5-carbamimidamidopentanamido]-3-(1H-indol-3-yl)propanamido]-3-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-[({[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-carboxyethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}ethyl]carbamoyl}-2-methylbutyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-phenylethyl]carbamoyl}butyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}propanoic acid
  • InChI key:QLPKBNCTTOVOBP-QZGABZBFSA-N
  • 分子式:C129H198N42O35S2
  • 分子量:2961.38
  • 氢键供体数 (HBD):
  • 氢键受体数 (HBA):
  • LogP:
  • SMILES:CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(O)=O
    SMILES:CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(O)=O
  • Urumin 对人类甲型流感病毒显示出抗病毒活性，通过靶向 H1 血凝素的保守茎部位，能有效中和耐药 H1 流感病毒。它在抑制 PR8 流感病毒的生长中的半抑制浓度（IC50）为 3.8 μM，并能保护幼鼠免遭致命流感病毒感染。
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