Name: Aurein 3.3
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT218851710
Cas No:302343-15-3
常用名:Aurein 3.3
IUPAC:(3S)-3-{[(1S,2S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S,2S)-1-{[(1S)-1-[({[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-carbamoyl-2-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}-2-methylbutyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methylbutyl]carbamoyl}-3-[(2S)-2-[(2S)-2-(2-aminoacetamido)-4-methylpentanamido]-3-phenylpropanamido]propanoic acid
IUPAC:(3S)-3-{[(1S,2S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S,2S)-1-{[(1S)-1-[({[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-carbamoyl-2-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}-2-methylbutyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methylbutyl]carbamoyl}-3-[(2S)-2-[(2S)-2-(2-aminoacetamido)-4-methylpentanamido]-3-phenylpropanamido]propanoic acid
InChI key:BLCSSLLQNKBMEL-FZGABBKISA-N

分子式:C84H142N22O21
分子量:1796.193
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CN)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(N)=O
SMILES:CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CN)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(N)=O

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