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HIT220921699
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HIT220921699
  • HIT ID:HIT220921699
  • Cas No:41089-03-6
  • 常用名:Demethyl bleomycin A2
  • IUPAC:(2R,3S,4S,5R,6R)-2-{[(2R,3S,4S,5S,6S)-2-[(1R,2S)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2R,3S,4S)-3-hydroxy-4-{[(1S,2R)-2-hydroxy-1-({2-[4-(4-{[3-(methylsulfanyl)propyl]carbamoyl}-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethyl}carbamoyl)propyl]carbamoyl}-4-methylbutan-2-yl]carbamoyl}-1-(1H-imidazol-5-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate
    IUPAC:(2R,3S,4S,5R,6R)-2-{[(2R,3S,4S,5S,6S)-2-[(1R,2S)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2R,3S,4S)-3-hydroxy-4-{[(1S,2R)-2-hydroxy-1-({2-[4-(4-{[3-(methylsulfanyl)propyl]carbamoyl}-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethyl}carbamoyl)propyl]carbamoyl}-4-methylbutan-2-yl]carbamoyl}-1-(1H-imidazol-5-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate
  • InChI key:InChIKey=FWTQNWDTHLXHFI-XOGQCRKLSA-N
  • 分子式:C54H81N17O21S3
  • 分子量:1400.52
  • 氢键供体数 (HBD):
  • 氢键受体数 (HBA):
  • LogP:
  • SMILES:CSCCCNC(=O)c1csc(n1)-c1csc(CCNC(=O)[C@@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c2nc(nc(N)c2C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]2O)c2cnc[nH]2)[C@@H](C)O)n1
    SMILES:CSCCCNC(=O)c1csc(n1)-c1csc(CCNC(=O)[C@@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c2nc(nc(N)c2C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]2O)c2cnc[nH]2)[C@@H](C)O)n1
  • Demethyl bleomycin A2 是Bleomycin 的同源物。Demethyl bleomycin A2 的 DNA 裂解对5-Methylcytidine 不敏感。
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