Name: Adamtsostatin 18
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT217584866
Cas No:
常用名:Adamtsostatin 18
IUPAC:(4S)-4-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(1R)-1-{[({[({[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-2-phenylethyl]carbamoyl}pentyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-3-hydroxypropanamido]hexanamido]-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanamido]butanoic acid
IUPAC:(4S)-4-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(1R)-1-{[({[({[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-2-phenylethyl]carbamoyl}pentyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-3-hydroxypropanamido]hexanamido]-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanamido]butanoic acid
InChI key:RXEJRGZPHZFRAN-YJVWDOMWSA-N

分子式:C89H141N29O29S2
分子量:2145.4
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC(C)[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
SMILES:CC(C)[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O

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