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概要配置情報関連するPDBエントリー

X9T

概要
表記:(9M)-9-{5-chloro-6-[(3,3-dimethyl-2,3-dihydro-1-benzofuran-4-yl)oxy]-4-methylpyridin-3-yl}-2-methyl-7,9-dihydro-8H-purin-8-one
組成式:C22 H20 Cl N5 O3
電荷:0
化学式量:437.879 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(9M)-9-{5-chloro-6-[(3,3-dimethyl-2,3-dihydro-1-benzofuran-4-yl)oxy]-4-methylpyridin-3-yl}-2-methyl-7,9-dihydro-8H-purin-8-one
OpenEye OEToolkits2.0.79-[5-chloranyl-6-[(3,3-dimethyl-2~{H}-1-benzofuran-4-yl)oxy]-4-methyl-pyridin-3-yl]-2-methyl-7~{H}-purin-8-one

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Cc1ncc2NC(=O)N(c2n1)c1cnc(Oc2cccc3OCC(C)(C)c32)c(Cl)c1C
InChIInChI1.06InChI=1S/C22H20ClN5O3/c1-11-14(28-19-13(27-21(28)29)8-24-12(2)26-19)9-25-20(18(11)23)31-16-7-5-6-15-17(16)22(3,4)10-30-15/h5-9H,10H2,1-4H3,(H,27,29)
InChIKeyInChI1.06MLPMJBILCUWBJI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1ncc2NC(=O)N(c3cnc(Oc4cccc5OCC(C)(C)c45)c(Cl)c3C)c2n1
SMILESCACTVS3.385Cc1ncc2NC(=O)N(c3cnc(Oc4cccc5OCC(C)(C)c45)c(Cl)c3C)c2n1
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(cnc(c1Cl)Oc2cccc3c2C(CO3)(C)C)N4c5c(cnc(n5)C)NC4=O
SMILESOpenEye OEToolkits2.0.7Cc1c(cnc(c1Cl)Oc2cccc3c2C(CO3)(C)C)N4c5c(cnc(n5)C)NC4=O

223532

件を2024-08-07に公開中

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