Name: Aurein 5.2
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT218851720
Cas No:302343-22-2
常用名:Aurein 5.2
IUPAC:(3S)-3-{[(1S)-1-{[(1S)-1-{[(2S)-6-amino-1-[(2S)-2-{[(1S)-5-amino-1-{[(2S,3R)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}pentyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-[(2S)-2-[(2S,3S)-2-[(2S)-2-(2-{2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-4-methylpentanamido]-4-(methylsulfanyl)butanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-methylpentanamido]acetamido}hexanamido]propanamido]-4-methylpentanamido]acetamido}acetamido)-4-methylpentanamido]-3-methylpentanamido]-3-methylbutanamido]propanoic acid
IUPAC:(3S)-3-{[(1S)-1-{[(1S)-1-{[(2S)-6-amino-1-[(2S)-2-{[(1S)-5-amino-1-{[(2S,3R)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}pentyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-[(2S)-2-[(2S,3S)-2-[(2S)-2-(2-{2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-4-methylpentanamido]-4-(methylsulfanyl)butanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-methylpentanamido]acetamido}hexanamido]propanamido]-4-methylpentanamido]acetamido}acetamido)-4-methylpentanamido]-3-methylpentanamido]-3-methylbutanamido]propanoic acid
InChI key:OUQQEAWDPFLIGN-HMTBZLFRSA-N

分子式:C110H194N28O32S
分子量:2452.99
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](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(O)=O
SMILES:CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(O)=O

Aurein 5.2是一种具有抗菌活性的抗生素肽类化合物。

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