Name: [Orn8]-Urotensin II acetate
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214432521
Cas No:
常用名:[Orn8]-Urotensin II acetate
IUPAC:(4S)-4-amino-4-{[(2S,3R)-1-[(2R)-2-{[(1R)-1-{[(4R,7S,10R,13S,16S,19S)-10-(3-aminopropyl)-16-benzyl-4-{[(1R)-1-carboxy-2-methylpropyl]carbamoyl}-7-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]carbamoyl}-2-carboxyethyl]carbamoyl}pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}butanoic acid; acetic acid
IUPAC:(4S)-4-amino-4-{[(2S,3R)-1-[(2R)-2-{[(1R)-1-{[(4R,7S,10R,13S,16S,19S)-10-(3-aminopropyl)-16-benzyl-4-{[(1R)-1-carboxy-2-methylpropyl]carbamoyl}-7-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]carbamoyl}-2-carboxyethyl]carbamoyl}pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}butanoic acid; acetic acid
InChI key:WYJJXRWQRITTKM-VTMPEHQTSA-N

分子式:C65H87N13O20S2
分子量:1434.6
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC(O)=O.CC(C)[C@@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O
SMILES:CC(O)=O.CC(C)[C@@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O

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