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  3. HIT221461182
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HIT221461182
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HIT221461182
  • HIT ID:HIT221461182
  • Cas No:
  • 常用名:Psalmotoxin 1
  • 别名:Psalmopoeus cambridgei toxin-1, PcTx1
  • IUPAC:(4S)-4-{[(1R)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(2S)-1-[(2S)-2-{[(1S)-5-amino-1-{[(2S,3R)-1-[(2S)-2-{[(1S)-5-amino-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}pentyl]carbamoyl}pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}pentyl]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}pentyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-4-[(2S)-2-{2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-{2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S,3S)-2-[(2R)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}hexanamido]-3-(1H-indol-3-yl)propanamido]hexanamido]acetamido}-3-sulfanylpropanamido]-3-methylbutanamido]-3-carbamoylpropanamido]-5-[(diaminomethylidene)amino]pentanamido]-3-(1H-imidazol-4-yl)propanamido]acetamido}-3-carboxypropanamido]-3-sulfanylpropanamido]-3-sulfanylpropanamido]-4-carboxybutanamido]acetamido}-4-methylpentanamido]butanoic acid
    IUPAC:(4S)-4-{[(1R)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(2S)-1-[(2S)-2-{[(1S)-5-amino-1-{[(2S,3R)-1-[(2S)-2-{[(1S)-5-amino-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}pentyl]carbamoyl}pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}pentyl]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}pentyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-4-[(2S)-2-{2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-{2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S,3S)-2-[(2R)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}hexanamido]-3-(1H-indol-3-yl)propanamido]hexanamido]acetamido}-3-sulfanylpropanamido]-3-methylbutanamido]-3-carbamoylpropanamido]-5-[(diaminomethylidene)amino]pentanamido]-3-(1H-imidazol-4-yl)propanamido]acetamido}-3-carboxypropanamido]-3-sulfanylpropanamido]-3-sulfanylpropanamido]-4-carboxybutanamido]acetamido}-4-methylpentanamido]butanoic acid
  • InChI key:KUGGGQKBZWWKLY-ACYSAVFESA-N
  • 分子式:C200H318N62O57S6
  • 分子量:4695.48
  • 氢键供体数 (HBD):
  • 氢键受体数 (HBA):
  • LogP:
  • SMILES:CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)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](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)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](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
    SMILES:CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)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](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)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](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
  • Psalmotoxin 1 is a potent and selective acid-sensing ion channel 1a (ASIC1a) blocker.
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