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概要配置情報関連するPDBエントリー

4B2

概要
表記:(4S)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
別名:LY2811376
BACE inhibitor
組成式:C15 H14 F2 N4 S
電荷:0
化学式量:320.36 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)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
OpenEye OEToolkits1.9.2(4S)-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Fc2c(c1cncnc1)cc(c(F)c2)C3(N=C(SCC3)N)C
InChIInChI1.03InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1
InChIKeyInChI1.03MJQMRGWYPNIERM-HNNXBMFYSA-N
SMILES_CANONICALCACTVS3.385C[C@]1(CCSC(=N1)N)c2cc(c(F)cc2F)c3cncnc3
SMILESCACTVS3.385C[C]1(CCSC(=N1)N)c2cc(c(F)cc2F)c3cncnc3
SMILES_CANONICALOpenEye OEToolkits1.9.2C[C@]1(CCSC(=N1)N)c2cc(c(cc2F)F)c3cncnc3
SMILESOpenEye OEToolkits1.9.2CC1(CCSC(=N1)N)c2cc(c(cc2F)F)c3cncnc3

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件を2024-07-17に公開中

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