Name: Hirudin
Rating: 5 (10 reviews)

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类似物检索

HIT ID:HIT212761904
Cas No:113274-56-9
常用名:Hirudin
别名:水蛭素, Hirudin (54-65; non-sulfated)
IUPAC:(4S)-4-{[(2S)-1-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-carboxypropanamido]-3-phenylpropanamido]-4-carboxybutanamido]-4-carboxybutanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-carboxypropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-carboxypropyl]carbamoyl}butanoic acid
IUPAC:(4S)-4-{[(2S)-1-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-carboxypropanamido]-3-phenylpropanamido]-4-carboxybutanamido]-4-carboxybutanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-carboxypropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-carboxypropyl]carbamoyl}butanoic acid
InChI key:ZNEKMMIWGPUTGR-SQJOKQRMSA-N

分子式:C66H93N13O25
分子量:1468.536
氢键供体数 (HBD):19
氢键受体数 (HBA):26
LogP:-6.995339
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)CN)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(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)CN)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(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O

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