Name: Linaclotide
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212732460
Cas No:851199-59-2
常用名:Linaclotide
别名:利那洛肽
IUPAC:(2S)-2-{[(1R,4S,7S,13S,16R,21R,24R,27R,30S,33R,38R)-21-amino-13-(carbamoylmethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-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,27R,30S,33R,38R)-21-amino-13-(carbamoylmethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-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:KXGCNMMJRFDFNR-VRMHCMCOSA-N

分子式:C59H79N15O21S6
分子量:1526.73
氢键供体数 (HBD):19
氢键受体数 (HBA):22
LogP:-10.775399
SMILES:C[C@@H](O)C1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CSSC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(O)=O)NC3=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
SMILES:C[C@@H](O)C1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CSSC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(O)=O)NC3=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2

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