Name: ACBI3
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT218847311
Cas No:2938169-76-5
常用名:ACBI3
别名:ACBI-3
IUPAC:(2S,4R)-1-[(2S)-2-(4-{4-[(3S)-4-(4-{5-[(4S)-2-amino-3-cyano-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl}pyrimidin-2-yl)-3-methyl-1,4-diazepan-1-yl]butoxy}-1H-1,2,3-triazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
IUPAC:(2S,4R)-1-[(2S)-2-(4-{4-[(3S)-4-(4-{5-[(4S)-2-amino-3-cyano-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl}pyrimidin-2-yl)-3-methyl-1,4-diazepan-1-yl]butoxy}-1H-1,2,3-triazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
InChI key:DQRZNYPHOWVXPQ-YDUPODKQSA-N

分子式:C50H62N14O6S2
分子量:1019.26
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CO)c1ccc(cc1)-c1scnc1C)n1cc(OCCCCN2CCCN([C@@H](C)C2)c2nccc(n2)-c2noc(n2)[C@@]2(C)CCCc3sc(N)c(C#N)c23)nn1
SMILES:CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CO)c1ccc(cc1)-c1scnc1C)n1cc(OCCCCN2CCCN([C@@H](C)C2)c2nccc(n2)-c2noc(n2)[C@@]2(C)CCCc3sc(N)c(C#N)c23)nn1

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