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概要配置情報関連するPDBエントリー

B8O

概要
表記:2-{[(3R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpiperidin-3-yl]amino}-3-methyl-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
組成式:C21 H25 N5 O3
電荷:0
化学式量:395.455 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-{[(3R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpiperidin-3-yl]amino}-3-methyl-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
OpenEye OEToolkits2.0.62-[[(3~{R},5~{R})-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-piperidin-3-yl]amino]-3-methyl-5~{H}-pyrrolo[3,2-d]pyrimidin-4-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
SMILESACDLabs12.01C1(CN(CC(C1)NC2=Nc3c(C(N2C)=O)ncc3)C)c4cc5c(cc4)OCCO5
InChIInChI1.03InChI=1S/C21H25N5O3/c1-25-11-14(13-3-4-17-18(10-13)29-8-7-28-17)9-15(12-25)23-21-24-16-5-6-22-19(16)20(27)26(21)2/h3-6,10,14-15,22H,7-9,11-12H2,1-2H3,(H,23,24)/t14-,15+/m0/s1
InChIKeyInChI1.03PUFPGLSWMMJNSE-LSDHHAIUSA-N
SMILES_CANONICALCACTVS3.385CN1C[C@@H](C[C@@H](C1)c2ccc3OCCOc3c2)NC4=Nc5cc[nH]c5C(=O)N4C
SMILESCACTVS3.385CN1C[CH](C[CH](C1)c2ccc3OCCOc3c2)NC4=Nc5cc[nH]c5C(=O)N4C
SMILES_CANONICALOpenEye OEToolkits2.0.6CN1C[C@H](C[C@H](C1)NC2=Nc3cc[nH]c3C(=O)N2C)c4ccc5c(c4)OCCO5
SMILESOpenEye OEToolkits2.0.6CN1CC(CC(C1)NC2=Nc3cc[nH]c3C(=O)N2C)c4ccc5c(c4)OCCO5

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件を2024-07-17に公開中

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