Bim BH3
HIT218851574
sdf文件结构编辑类似物检索
HIT ID: HIT218851574
Cas No: 505070-06-4
分子式: C108H170N32O31S
分子量: 2444.8
常用名: Bim BH3
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: (4S)-4-{[(2S)-1-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}-4-{[(1S,2S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S,2S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-carboxyethyl]carbamoyl}methyl)carbamoyl]-2-methylbutyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid
IUPAC: (4S)-4-{[(2S)-1-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}-4-{[(1S,2S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S,2S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-carboxyethyl]carbamoyl}methyl)carbamoyl]-2-methylbutyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCSC)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(O)=O
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCSC)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(O)=O
InChI key: VPTGYWMREYGKIX-BGHXVXDTSA-N
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