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概要配置情報関連するPDBエントリー

WBR

概要
表記:(3P)-2-tert-butyl-6-ethyl-4,5-diphenyl-3-(1H-tetrazol-5-yl)pyridine
組成式:C24 H25 N5
電荷:0
化学式量:383.489 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(3P)-2-tert-butyl-6-ethyl-4,5-diphenyl-3-(1H-tetrazol-5-yl)pyridine
OpenEye OEToolkits2.0.72-~{tert}-butyl-6-ethyl-4,5-diphenyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)pyridine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01CC(C)(C)c1nc(CC)c(c2ccccc2)c(c1c1nnn[NH]1)c1ccccc1
InChIInChI1.06InChI=1S/C24H25N5/c1-5-18-19(16-12-8-6-9-13-16)20(17-14-10-7-11-15-17)21(23-26-28-29-27-23)22(25-18)24(2,3)4/h6-15H,5H2,1-4H3,(H,26,27,28,29)
InChIKeyInChI1.06ZADOXTBXBOBHNJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCc1nc(c(c2[nH]nnn2)c(c3ccccc3)c1c4ccccc4)C(C)(C)C
SMILESCACTVS3.385CCc1nc(c(c2[nH]nnn2)c(c3ccccc3)c1c4ccccc4)C(C)(C)C
SMILES_CANONICALOpenEye OEToolkits2.0.7CCc1c(c(c(c(n1)C(C)(C)C)c2[nH]nnn2)c3ccccc3)c4ccccc4
SMILESOpenEye OEToolkits2.0.7CCc1c(c(c(c(n1)C(C)(C)C)c2[nH]nnn2)c3ccccc3)c4ccccc4

225946

件を2024-10-09に公開中

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