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HIT218851681
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HIT218851681
  • HIT ID:HIT218851681
  • Cas No:224569-84-0
  • 常用名:Pyrrhocoricin
  • IUPAC:(3S)-3-{[(1S)-5-amino-1-[({[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(2S)-5-carbamimidamido-1-[(2S)-2-{[(2S,3R)-1-[(2S)-2-[(2S)-2-{[(2S)-5-carbamimidamido-1-[(2S)-2-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1,2-dicarbamoylethyl]carbamoyl}butyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-{[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-oxobutan-2-yl]carbamoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}-3-[(2S)-2-amino-3-methylbutanamido]propanoic acid
    IUPAC:(3S)-3-{[(1S)-5-amino-1-[({[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(2S)-5-carbamimidamido-1-[(2S)-2-{[(2S,3R)-1-[(2S)-2-[(2S)-2-{[(2S)-5-carbamimidamido-1-[(2S)-2-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1,2-dicarbamoylethyl]carbamoyl}butyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-{[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-oxobutan-2-yl]carbamoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}-3-[(2S)-2-amino-3-methylbutanamido]propanoic acid
  • InChI key:AQQXAHDGTROUKP-ANOUQWFISA-N
  • 分子式:C119H190N34O38
  • 分子量:2705.029
  • 氢键供体数 (HBD):
  • 氢键受体数 (HBA):
  • LogP:
  • SMILES:CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)C(C)C)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(N)=O
    SMILES:CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)C(C)C)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(N)=O
  • Pyrrhocoricin是一种具有抗菌活性的生物活性肽,对革兰氏阴性菌特别有效。
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