Name: BcI-2/BcI-xI ligand 1
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT218849852
Cas No:
常用名:BcI-2/BcI-xI ligand 1
IUPAC:tert-butyl 4-[(3R)-3-{[4-({[(10S)-12-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}-8-oxa-1,12-diazatricyclo[8.4.0.0^{2,7}]tetradeca-2(7),3,5-trien-5-yl]formamido}sulfonyl)-2-trifluoromethanesulfonylphenyl]amino}-4-(phenylsulfanyl)butyl]piperazine-1-carboxylate
IUPAC:tert-butyl 4-[(3R)-3-{[4-({[(10S)-12-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}-8-oxa-1,12-diazatricyclo[8.4.0.0^{2,7}]tetradeca-2(7),3,5-trien-5-yl]formamido}sulfonyl)-2-trifluoromethanesulfonylphenyl]amino}-4-(phenylsulfanyl)butyl]piperazine-1-carboxylate
InChI key:HEVWBISYKWQEGK-ZFESHMOZSA-N

分子式:C53H64ClF3N6O8S3
分子量:1101.75
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12COc3cc(ccc3N1CCN(CC1=C(CCC(C)(C)C1)c1ccc(Cl)cc1)C2)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN2CCN(CC2)C(=O)OC(C)(C)C)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F
SMILES:[H][C@]12COc3cc(ccc3N1CCN(CC1=C(CCC(C)(C)C1)c1ccc(Cl)cc1)C2)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN2CCN(CC2)C(=O)OC(C)(C)C)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F

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