Name: Sarafotoxin S6c
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT218852085
Cas No:121695-87-2
常用名:Sarafotoxin S6c
IUPAC:(3S)-3-[(2S)-2-[(2S)-2-{[(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-amino-39-benzyl-22,42-bis(carbamoylmethyl)-4,7-bis(2-carboxyethyl)-10,19-bis(carboxymethyl)-13,28-bis[(1R)-1-hydroxyethyl]-45-(2-methylpropyl)-16-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabicyclo[23.22.4]henpentacontan-36-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]-4-carbamoylbutanamido]-3-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}propanoic acid
IUPAC:(3S)-3-[(2S)-2-[(2S)-2-{[(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-amino-39-benzyl-22,42-bis(carbamoylmethyl)-4,7-bis(2-carboxyethyl)-10,19-bis(carboxymethyl)-13,28-bis[(1R)-1-hydroxyethyl]-45-(2-methylpropyl)-16-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabicyclo[23.22.4]henpentacontan-36-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]-4-carbamoylbutanamido]-3-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}propanoic acid
InChI key:LXPHPKVWHQLBBA-JHOSIGDNSA-N

分子式:C103H147N27O37S5
分子量:2515.76
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12CSSC[C@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(O)=O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N2
SMILES:[H][C@]12CSSC[C@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(O)=O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N2

Highly selective ETB endothelin receptor agonist (Ki values are 0.29 and 28000 nM at ETB and ETA receptors respectively).

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