• CAS号
  • HIT ID
  • 供应商货号
  • SMILES
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  3. HIT214433159
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HIT214433159
 sdf 文件
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HIT214433159
  • HIT ID:HIT214433159
  • Cas No:
  • 常用名:Gersizangitide acetate
  • IUPAC:(3S)-3-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2R,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-phenylpropanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]propanamido]-3-phenylpropanamido]-3-methylpentanamido]-3-carboxypropanamido]-3-methylpentanamido]-3-carbamoylpropanamido]-3-{[(1S)-1-{[(1S,2S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}propanoic acid; acetic acid
    IUPAC:(3S)-3-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2R,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-phenylpropanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]propanamido]-3-phenylpropanamido]-3-methylpentanamido]-3-carboxypropanamido]-3-methylpentanamido]-3-carbamoylpropanamido]-3-{[(1S)-1-{[(1S,2S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}propanoic acid; acetic acid
  • InChI key:FFBXYIVFCVCLPQ-WGDNILJESA-N
  • 分子式:C113H171N29O30
  • 分子量:2415.784
  • 氢键供体数 (HBD):
  • 氢键受体数 (HBA):
  • LogP:
  • SMILES:CC(O)=O.[H][C@](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(C)C)([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
    SMILES:CC(O)=O.[H][C@](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(C)C)([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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