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HIT212080552
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HIT212080552
  • HIT ID:HIT212080552
  • Cas No:
  • 常用名:Biotin-BS
  • IUPAC:(2S)-N-(17-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}-3,6,9,12,15-pentaoxaheptadecan-1-yl)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido]-4-methylpentanamide
    IUPAC:(2S)-N-(17-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}-3,6,9,12,15-pentaoxaheptadecan-1-yl)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido]-4-methylpentanamide
  • InChI key:DNFUGMMXLDVIQL-JXKBJQKMSA-N
  • 分子式:C38H64N6O10S
  • 分子量:797.02
  • 氢键供体数 (HBD):7
  • 氢键受体数 (HBA):11
  • LogP:-0.08864066
  • SMILES:[H][C@]12CS[C@@H](CCCCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc3ccccc3)[C@@]1([H])NC(=O)N2
    SMILES:[H][C@]12CS[C@@H](CCCCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc3ccccc3)[C@@]1([H])NC(=O)N2
  • Biotin-BS is a chemical compound composed of two distinct ligands: methyl-bestatin (MeBS) for cIAP1 and biotin. These ligands are interconnected through linkers. MeBS serves as a ligand specifically for the cellular inhibitor of apoptosis protein 1 (cIAP1) ubiquitin ligase[1].
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