Name: Acetyl-Hirudin (54-65) (sulfated)
Rating: 5 (10 reviews)

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HIT ID:HIT214322339
Cas No:125441-00-1
常用名:Acetyl-Hirudin (54-65) (sulfated)
常用名:Acetyl-Hirudin (54-65) (sulfated)
IUPAC:(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-carboxypropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-[4-(sulfooxy)phenyl]ethyl]carbamoyl}-3-carboxypropyl]carbamoyl}-4-{[(2S)-1-[(2S,3S)-2-[(2S)-4-carboxy-2-[(2S)-4-carboxy-2-[(2S)-2-[(2S)-3-carboxy-2-(2-acetamidoacetamido)propanamido]-3-phenylpropanamido]butanamido]butanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}butanoic acid
IUPAC:(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-carboxypropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-[4-(sulfooxy)phenyl]ethyl]carbamoyl}-3-carboxypropyl]carbamoyl}-4-{[(2S)-1-[(2S,3S)-2-[(2S)-4-carboxy-2-[(2S)-4-carboxy-2-[(2S)-2-[(2S)-3-carboxy-2-(2-acetamidoacetamido)propanamido]-3-phenylpropanamido]butanamido]butanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}butanoic acid
InChI key:XYECDVVWKGPHGI-ZOYPVGNLSA-N

分子式:C68H95N13O29S
分子量:1590.63
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(OS(O)(=O)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O
SMILES:CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(OS(O)(=O)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O

Acetyl-Hirudin (54-65) (sulfated) directly binds to thrombin-rHCII(L444R) and hinders the interaction between the N-terminal acidic domain of rHCII and anion-binding exosite I of thrombin, which stabilizes the complex.

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