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概要配置情報関連するPDBエントリー

8NU

概要
表記:3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
組成式:C23 H27 F N4 O2
電荷:0
化学式量:410.484 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.013-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one
OpenEye OEToolkits1.7.63-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]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
SMILESACDLabs12.01CC=1N=C5CCCCN5C(C=1CCN2CCC(CC2)c4c3c(cc(cc3)F)on4)=O
InChIInChI1.03InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
InChIKeyInChI1.03RAPZEAPATHNIPO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCCCC5=N1
SMILESCACTVS3.385CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCCCC5=N1
SMILES_CANONICALOpenEye OEToolkits1.7.6CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)c4c5ccc(cc5on4)F
SMILESOpenEye OEToolkits1.7.6CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)c4c5ccc(cc5on4)F

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件を2024-07-10に公開中

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