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概要配置情報関連するPDBエントリー

Y4R

概要
表記:2-[(2-tert-butyl-4-cyano-5-methylphenoxy)methyl]-5-(pyrrolidin-1-yl)-1,3-oxazole-4-carbonitrile
組成式:C21 H24 N4 O2
電荷:0
化学式量:364.441 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.012-[(2-tert-butyl-4-cyano-5-methylphenoxy)methyl]-5-(pyrrolidin-1-yl)-1,3-oxazole-4-carbonitrile
OpenEye OEToolkits2.0.72-[(2-~{tert}-butyl-4-cyano-5-methyl-phenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile

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)c1cc(C#N)c(C)cc1OCc1nc(C#N)c(o1)N1CCCC1
InChIInChI1.06InChI=1S/C21H24N4O2/c1-14-9-18(16(21(2,3)4)10-15(14)11-22)26-13-19-24-17(12-23)20(27-19)25-7-5-6-8-25/h9-10H,5-8,13H2,1-4H3
InChIKeyInChI1.06GBMGUCHLAAQNIR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1cc(OCc2oc(N3CCCC3)c(n2)C#N)c(cc1C#N)C(C)(C)C
SMILESCACTVS3.385Cc1cc(OCc2oc(N3CCCC3)c(n2)C#N)c(cc1C#N)C(C)(C)C
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(c(cc1C#N)C(C)(C)C)OCc2nc(c(o2)N3CCCC3)C#N
SMILESOpenEye OEToolkits2.0.7Cc1cc(c(cc1C#N)C(C)(C)C)OCc2nc(c(o2)N3CCCC3)C#N

252816

件を2026-04-29に公開中

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