Name: α-Conotoxin EI
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT214316704
Cas No:170663-33-9
常用名:α-Conotoxin EI
IUPAC:(3S)-3-[(2S)-2-amino-5-carbamimidamidopentanamido]-4-[(2S,4R)-2-{[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-9-[(2S)-butan-2-yl]-6-carbamoyl-12-(2-carbamoylethyl)-21,30-bis(carbamoylmethyl)-36-[(1R)-1-hydroxyethyl]-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-45-[(1H-imidazol-5-yl)methyl]-27-[2-(methylsulfanyl)ethyl]-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecaazatetracyclo[31.17.7.0^{15,19}.0^{39,43}]heptapentacontan-53-yl]carbamoyl}-4-hydroxypyrrolidin-1-yl]-4-oxobutanoic acid
IUPAC:(3S)-3-[(2S)-2-amino-5-carbamimidamidopentanamido]-4-[(2S,4R)-2-{[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-9-[(2S)-butan-2-yl]-6-carbamoyl-12-(2-carbamoylethyl)-21,30-bis(carbamoylmethyl)-36-[(1R)-1-hydroxyethyl]-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-45-[(1H-imidazol-5-yl)methyl]-27-[2-(methylsulfanyl)ethyl]-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecaazatetracyclo[31.17.7.0^{15,19}.0^{39,43}]heptapentacontan-53-yl]carbamoyl}-4-hydroxypyrrolidin-1-yl]-4-oxobutanoic acid
InChI key:ZUOKYBVKCMQKIN-MLWUHNSQSA-N

分子式:C83H125N27O27S5
分子量:2093.38
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@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@]([H])(CSSC[C@H](NC(=O)[C@@]([H])(NC(=O)[C@H](CCC(N)=O)NC2=O)[C@@H](C)CC)C(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@@]2([H])C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N1
SMILES:[H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@]([H])(CSSC[C@H](NC(=O)[C@@]([H])(NC(=O)[C@H](CCC(N)=O)NC2=O)[C@@H](C)CC)C(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@@]2([H])C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N1

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