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概要配置情報関連するPDBエントリー

LF9

概要
表記:(2S)-tert-butoxy[6-(5-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenylpyridin-3-yl]ethanoic acid
組成式:C26 H26 Cl N3 O3
電荷:0
化学式量:463.956 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01(2S)-tert-butoxy[6-(5-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenylpyridin-3-yl]ethanoic acid
OpenEye OEToolkits1.7.6(2S)-2-[6-(5-chloranyl-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01O=C(O)C(OC(C)(C)C)c2c(c1ccccc1)c(c(nc2C)c4nc3cc(Cl)ccc3n4)C
InChIInChI1.03InChI=1S/C26H26ClN3O3/c1-14-20(16-9-7-6-8-10-16)21(23(25(31)32)33-26(3,4)5)15(2)28-22(14)24-29-18-12-11-17(27)13-19(18)30-24/h6-13,23H,1-5H3,(H,29,30)(H,31,32)/t23-/m0/s1
InChIKeyInChI1.03CTTJHLOYHQRQKO-QHCPKHFHSA-N
SMILES_CANONICALCACTVS3.385Cc1nc(c(C)c(c2ccccc2)c1[C@H](OC(C)(C)C)C(O)=O)c3[nH]c4ccc(Cl)cc4n3
SMILESCACTVS3.385Cc1nc(c(C)c(c2ccccc2)c1[CH](OC(C)(C)C)C(O)=O)c3[nH]c4ccc(Cl)cc4n3
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1c(c(c(nc1c2[nH]c3ccc(cc3n2)Cl)C)[C@@H](C(=O)O)OC(C)(C)C)c4ccccc4
SMILESOpenEye OEToolkits1.7.6Cc1c(c(c(nc1c2[nH]c3ccc(cc3n2)Cl)C)C(C(=O)O)OC(C)(C)C)c4ccccc4

222036

件を2024-07-03に公開中

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