Name: 85548e
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214317933
Cas No:124020-62-8
常用名:85548e
别名:U-85548e, U85548e, U 85548e, 85548-e, 85548 e
别名:U-85548e, U85548e, U 85548e, 85548-e, 85548 e
IUPAC:(2S)-2-[(2S,3S)-2-[(2S,4S,5S)-5-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]-3-carbamoylpropanamido]-4-hydroxy-7-methyl-2-(propan-2-yl)octanamido]-3-methylpentanamido]-3-methylbutanoic acid
IUPAC:(2S)-2-[(2S,3S)-2-[(2S,4S,5S)-5-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]-3-carbamoylpropanamido]-4-hydroxy-7-methyl-2-(propan-2-yl)octanamido]-3-methylpentanamido]-3-methylbutanoic acid
InChI key:BURQLNQHSQGPEJ-ZSNIWDNKSA-N

分子式:C40H73N9O12
分子量:872.075
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(O)=O
SMILES:CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(O)=O

85548e is used as an inhibitor that exhibiting subnanomolar affinity towards HIV type-1 aspartic proteinase (HIV-1 PR).

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