aStAx-35R
HIT218849896
sdf文件结构编辑类似物检索
HIT ID: HIT218849896
Cas No:
分子式: C111H178N40O20
分子量: 2392.905
常用名: aStAx-35R
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: 2-[(3S,6S,9S,12S,21S)-9-[(2S)-butan-2-yl]-21-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-12-[(2S)-5-carbamimidamido-2-{[(2S)-1-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-5-carbamimidamido-2-acetamidopentanamido]pentanamido]-3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]formamido}pentanamido]-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohenicos-16-en-3-yl]acetic acid
IUPAC: 2-[(3S,6S,9S,12S,21S)-9-[(2S)-butan-2-yl]-21-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-12-[(2S)-5-carbamimidamido-2-{[(2S)-1-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-5-carbamimidamido-2-acetamidopentanamido]pentanamido]-3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]formamido}pentanamido]-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohenicos-16-en-3-yl]acetic acid
SMILES: [H][C@]1(NC(=O)[C@](C)(CCCC=CCCC[C@](C)(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)[C@@H](C)CC
SMILES: [H][C@]1(NC(=O)[C@](C)(CCCC=CCCC[C@](C)(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)[C@@H](C)CC
InChI key: BTMNVNJATGXPJV-GXOYJAHXSA-N
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