Name: Merotocin
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212693058
Cas No:1190083-57-8
常用名:Merotocin
别名:FE-202767, FE202767, FE 202767
IUPAC:(2S)-2-(2-{1-[(3R,6S,9S,12S,15S)-12-[(2S)-butan-2-yl]-9-(2-carbamoylethyl)-6-(carbamoylmethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]-N-[(4-fluorophenyl)methyl]formamido}acetamido)-N-(carbamoylmethyl)-4-methylpentanamide
IUPAC:(2S)-2-(2-{1-[(3R,6S,9S,12S,15S)-12-[(2S)-butan-2-yl]-9-(2-carbamoylethyl)-6-(carbamoylmethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]-N-[(4-fluorophenyl)methyl]formamido}acetamido)-N-(carbamoylmethyl)-4-methylpentanamide
InChI key:PVVHQWISMVJHFK-NIFJBHDKSA-N

分子式:C48H68FN11O12S
分子量:1042.2
氢键供体数 (HBD):11
氢键受体数 (HBA):12
LogP:-2.4802442
SMILES:CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1ccc(F)cc1
SMILES:CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1ccc(F)cc1

Merotocin is a potent and highly selective peptidic agonist of the oxytocin receptor.

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