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概要配置情報関連するPDBエントリー

V0Y

概要
表記:4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-1,6-dihydropyrimidin-4-yl]-2-fluorobenzonitrile
組成式:C24 H23 F2 N5 O2
電荷:0
化学式量:451.469 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.014-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-1,6-dihydropyrimidin-4-yl]-2-fluorobenzonitrile
OpenEye OEToolkits2.0.74-[2-(4-azanylpiperidin-1-yl)-5-(3-fluoranyl-4-methoxy-phenyl)-1-methyl-6-oxidanylidene-pyrimidin-4-yl]-2-fluoranyl-benzenecarbonitrile

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01N#Cc1c(cc(cc1)C=3N=C(N2CCC(N)CC2)N(C(C=3c4cc(F)c(OC)cc4)=O)C)F
InChIInChI1.03InChI=1S/C24H23F2N5O2/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31/h3-6,11-12,17H,7-10,28H2,1-2H3
InChIKeyInChI1.03NBAIXBAUHIQQGF-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(cc1F)C2=C(N=C(N(C)C2=O)N3CCC(N)CC3)c4ccc(C#N)c(F)c4
SMILESCACTVS3.385COc1ccc(cc1F)C2=C(N=C(N(C)C2=O)N3CCC(N)CC3)c4ccc(C#N)c(F)c4
SMILES_CANONICALOpenEye OEToolkits2.0.7CN1C(=O)C(=C(N=C1N2CCC(CC2)N)c3ccc(c(c3)F)C#N)c4ccc(c(c4)F)OC
SMILESOpenEye OEToolkits2.0.7CN1C(=O)C(=C(N=C1N2CCC(CC2)N)c3ccc(c(c3)F)C#N)c4ccc(c(c4)F)OC

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件を2024-07-10に公開中

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