Name: Lanreotide acetate
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214432533
Cas No:2378114-72-6
常用名:Lanreotide acetate
别名:Lanreotide acetate (108736-35-2 free base), BIM 23014 acetate, BIM 23014 (acetate)
别名:Lanreotide acetate (108736-35-2 free base), BIM 23014 acetate, BIM 23014 (acetate)
IUPAC:(2S,3R)-2-{[(4R,7S,10S,13R,16S,19R)-19-[(2R)-2-amino-3-(naphthalen-2-yl)propanamido]-10-(4-aminobutyl)-16-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-7-(propan-2-yl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]formamido}-3-hydroxybutanamide; acetic acid
IUPAC:(2S,3R)-2-{[(4R,7S,10S,13R,16S,19R)-19-[(2R)-2-amino-3-(naphthalen-2-yl)propanamido]-10-(4-aminobutyl)-16-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-7-(propan-2-yl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]formamido}-3-hydroxybutanamide; acetic acid
InChI key:DEXPIBGCLCPUHE-UISHROKMSA-N

分子式:C56H73N11O12S2
分子量:1156.39
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC(O)=O.CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)NC(=O)[C@H](N)Cc1ccc2ccccc2c1
SMILES:CC(O)=O.CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)NC(=O)[C@H](N)Cc1ccc2ccccc2c1

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