Name: STh
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT214322286
Cas No:118447-40-8
常用名:STh
IUPAC:(2S)-2-{[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]-13-(carbamoylmethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-4-methyl-30-(2-methylpropyl)-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecaazatetracyclo[22.22.4.2^{16,33}.0^{7,11}]dopentacontan-38-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid
IUPAC:(2S)-2-{[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]-13-(carbamoylmethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-4-methyl-30-(2-methylpropyl)-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecaazatetracyclo[22.22.4.2^{16,33}.0^{7,11}]dopentacontan-38-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid
InChI key:ALQPDZQRJKSEQZ-MZBYGZHOSA-N

分子式:C79H112N22O30S6
分子量:2042.25
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@]3([H])CSSC[C@]([H])(NC(=O)[C@H](C)NC2=O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CSSC[C@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC3=O)C(=O)N1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
SMILES:[H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@]3([H])CSSC[C@]([H])(NC(=O)[C@H](C)NC2=O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CSSC[C@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC3=O)C(=O)N1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O

STh, also known as Escherichia coli heat-stable toxin, is a 19 amino acid polypeptide containing three disulfide bridges. It serves as an antigen of significance in the quest for a comprehensive enterotoxigenic Escherichia coli (ETEC) vaccine.

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