Name: Leconotide
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT220912603
Cas No:
常用名:Leconotide
IUPAC:2-[(1R,4S,7S,10S,13S,16S,19S,22R,27R,30S,39S,45S,48R,51S,57S,60R,65R,68S,71S,74S,80S,83S)-65-amino-7,68,74,83-tetrakis(4-aminobutyl)-30-(3-carbamimidamidopropyl)-27-carbamoyl-39-[(1R)-1-hydroxyethyl]-4,45,51,57,71-pentakis(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-80-methyl-10-(2-methylpropyl)-13-[2-(methylsulfanyl)ethyl]-2,5,8,11,14,17,20,29,32,35,38,41,44,47,50,53,56,59,66,69,72,75,78,81,84,91-hexacosaoxo-36-(propan-2-yl)-24,25,62,63,87,88-hexathia-3,6,9,12,15,18,21,28,31,34,37,40,43,46,49,52,55,58,67,70,73,76,79,82,85,90-hexacosaazatricyclo[46.37.4.2^{22,60}]hennonacontan-19-yl]acetic acid
IUPAC:2-[(1R,4S,7S,10S,13S,16S,19S,22R,27R,30S,39S,45S,48R,51S,57S,60R,65R,68S,71S,74S,80S,83S)-65-amino-7,68,74,83-tetrakis(4-aminobutyl)-30-(3-carbamimidamidopropyl)-27-carbamoyl-39-[(1R)-1-hydroxyethyl]-4,45,51,57,71-pentakis(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-80-methyl-10-(2-methylpropyl)-13-[2-(methylsulfanyl)ethyl]-2,5,8,11,14,17,20,29,32,35,38,41,44,47,50,53,56,59,66,69,72,75,78,81,84,91-hexacosaoxo-36-(propan-2-yl)-24,25,62,63,87,88-hexathia-3,6,9,12,15,18,21,28,31,34,37,40,43,46,49,52,55,58,67,70,73,76,79,82,85,90-hexacosaazatricyclo[46.37.4.2^{22,60}]hennonacontan-19-yl]acetic acid
InChI key:InChIKey=ADENSMWIRGSFRS-OKQMWYQGSA-N

分子式:C107H179N35O36S7
分子量:2756.24
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12CSSC[C@]3([H])NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@]([H])(NC(=O)[C@]([H])(CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)C(NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CO)NC1=O)[C@@H](C)O)C(C)C)C(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC3=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N2
SMILES:[H][C@]12CSSC[C@]3([H])NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@]([H])(NC(=O)[C@]([H])(CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)C(NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CO)NC1=O)[C@@H](C)O)C(C)C)C(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC3=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N2

Leconotide is a calcium channel blocker and antihyperalgesia agent; isolated from the venom of the cone snail, Conus catus.

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