Tertiapin | AnyMole

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HIT ID:HIT218850175
Cas No:
常用名:Tertiapin
IUPAC:(2S)-N-[(1S)-1-{[(1S,2S)-1-{[(1S,2S)-1-{[(2S,3S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1R)-1-[({[(1S)-5-amino-1-{[(1S)-5-amino-1-carbamoylpentyl]carbamoyl}pentyl]carbamoyl}methyl)carbamoyl]-2-sulfanylethyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}-4-carbamimidamidobutyl]-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-aminopropanamido]-4-methylpentanamido]-3-sulfanylpropanamido]-3-carbamoylpropanamido]-3-sulfanylpropanamido]butanediamide
IUPAC:(2S)-N-[(1S)-1-{[(1S,2S)-1-{[(1S,2S)-1-{[(2S,3S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1R)-1-[({[(1S)-5-amino-1-{[(1S)-5-amino-1-carbamoylpentyl]carbamoyl}pentyl]carbamoyl}methyl)carbamoyl]-2-sulfanylethyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}-4-carbamimidamidobutyl]-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-aminopropanamido]-4-methylpentanamido]-3-sulfanylpropanamido]-3-carbamoylpropanamido]-3-sulfanylpropanamido]butanediamide
InChI key:YUJSAJLRLLRZPV-YJOCJKAQSA-N

分子式:C106H180N34O23S5
分子量:2459.12
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
SMILES:CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O

Tertiapin 为一种合成蜂毒肽，其结构特征为 Cys3-Cys14 与 Cys5-Cys18 形成的二硫键。此化合物主要作为内向整流钾通道 (potassium Channel) 的阻滞剂，并能抑制钙激活大电导钾通道的活性。Tertiapin (reduced) 常用于研究类风湿性关节炎和多发性硬化症等疾病。（Text revision and optimization for clarity and conciseness, maintaining specific chemical and biomedical terms as requested.）

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