Pancreastatin
HIT217584645
sdf文件结构编辑类似物检索
HIT ID: HIT217584645
Cas No: T81556
分子式: C138H217N41O50S
分子量: 3282.55
常用名: Pancreastatin
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: (4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-[(carbamoylmethyl)carbamoyl]butyl]carbamoyl}-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-3-carbamoylpropyl]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carboxypropyl]carbamoyl}pentyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-4-{2-[(2S)-6-amino-2-{2-[(2S)-4-carboxy-2-{[(2S)-pyrrolidin-2-yl]formamido}butanamido]acetamido}hexanamido]acetamido}butanoic acid
IUPAC: (4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-[(carbamoylmethyl)carbamoyl]butyl]carbamoyl}-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-3-carbamoylpropyl]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carboxypropyl]carbamoyl}pentyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-4-{2-[(2S)-6-amino-2-{2-[(2S)-4-carboxy-2-{[(2S)-pyrrolidin-2-yl]formamido}butanamido]acetamido}hexanamido]acetamido}butanoic acid
SMILES: CSCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
SMILES: CSCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
InChI key: LJORUQIOXFLMRD-DNAFAHJHSA-N
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