Name: Ranalexin
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT218851589
Cas No:155761-99-2
常用名:Ranalexin
IUPAC:(4R,7S,10S,13S,19S,22R)-22-[(2S,3S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-(2-{2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-4-methylpentanamido]acetamido}acetamido)-4-methylpentanamido]-3-methylpentanamido]hexanamido]-3-methylpentanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}propanamido]-4-(methylsulfanyl)butanamido]-3-methylpentanamido]-7,10-bis(4-aminobutyl)-13-[(1R)-1-hydroxyethyl]-19-methyl-6,9,12,15,18,21-hexaoxo-16-(propan-2-yl)-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosane-4-carboxylic acid
IUPAC:(4R,7S,10S,13S,19S,22R)-22-[(2S,3S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-(2-{2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-4-methylpentanamido]acetamido}acetamido)-4-methylpentanamido]-3-methylpentanamido]hexanamido]-3-methylpentanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}propanamido]-4-(methylsulfanyl)butanamido]-3-methylpentanamido]-7,10-bis(4-aminobutyl)-13-[(1R)-1-hydroxyethyl]-19-methyl-6,9,12,15,18,21-hexaoxo-16-(propan-2-yl)-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosane-4-carboxylic acid
InChI key:NSOITZIGPJTCMQ-GMXABLIASA-N

分子式:C97H167N23O22S3
分子量:2103.72
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]1(NC(=O)C(NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O)C(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O
SMILES:[H][C@]1(NC(=O)C(NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O)C(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O

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