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概要配置情報関連するPDBエントリー

7J2

概要
表記:(4S)-3-[2-({(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl}amino)pyrimidin-4-yl]-4-(propan-2-yl)-1,3-oxazolidin-2-one
組成式:C23 H25 F N6 O2
電荷:0
化学式量:436.482 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(4S)-3-[2-({(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl}amino)pyrimidin-4-yl]-4-(propan-2-yl)-1,3-oxazolidin-2-one
OpenEye OEToolkits2.0.6(4~{S})-3-[2-[[(1~{S})-1-[5-(4-fluoranyl-3-methyl-phenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-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(ccc(F)c(C)c1)c2cnc(nc2)C(C)Nc4nccc(N3C(OCC3C(C)C)=O)n4
InChIInChI1.03InChI=1S/C23H25FN6O2/c1-13(2)19-12-32-23(31)30(19)20-7-8-25-22(29-20)28-15(4)21-26-10-17(11-27-21)16-5-6-18(24)14(3)9-16/h5-11,13,15,19H,12H2,1-4H3,(H,25,28,29)/t15-,19+/m0/s1
InChIKeyInChI1.03JDCYIMQAIKEACU-HNAYVOBHSA-N
SMILES_CANONICALCACTVS3.385CC(C)[C@H]1COC(=O)N1c2ccnc(N[C@@H](C)c3ncc(cn3)c4ccc(F)c(C)c4)n2
SMILESCACTVS3.385CC(C)[CH]1COC(=O)N1c2ccnc(N[CH](C)c3ncc(cn3)c4ccc(F)c(C)c4)n2
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1cc(ccc1F)c2cnc(nc2)[C@H](C)Nc3nccc(n3)N4[C@H](COC4=O)C(C)C
SMILESOpenEye OEToolkits2.0.6Cc1cc(ccc1F)c2cnc(nc2)C(C)Nc3nccc(n3)N4C(COC4=O)C(C)C

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件を2024-07-10に公開中

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