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概要配置情報関連するPDBエントリー

D0A

概要
表記:N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
組成式:C17 H10 F4 N6
電荷:0
化学式量:374.295 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits2.0.6~{N}-(3-fluoranylpyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c1c(c(F)cnc1)Nc4c2c(ncc2)nc(c3cccc(C(F)(F)F)n3)n4
InChIInChI1.03InChI=1S/C17H10F4N6/c18-10-8-22-6-5-11(10)25-15-9-4-7-23-14(9)26-16(27-15)12-2-1-3-13(24-12)17(19,20)21/h1-8H,(H2,22,23,25,26,27)
InChIKeyInChI1.03KNTWBIUWHSYQJE-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Fc1cnccc1Nc2nc(nc3[nH]ccc23)c4cccc(n4)C(F)(F)F
SMILESCACTVS3.385Fc1cnccc1Nc2nc(nc3[nH]ccc23)c4cccc(n4)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(nc(c1)C(F)(F)F)c2nc3c(cc[nH]3)c(n2)Nc4ccncc4F
SMILESOpenEye OEToolkits2.0.6c1cc(nc(c1)C(F)(F)F)c2nc3c(cc[nH]3)c(n2)Nc4ccncc4F

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件を2024-07-17に公開中

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