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概要配置情報関連するPDBエントリー

ZR7

概要
表記:N-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide
組成式:C22 H20 F2 N8 O2 S
電荷:0
化学式量:498.508 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01N-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide
OpenEye OEToolkits2.0.7~{N}-[3-[(4~{a}~{R},7~{a}~{S})-2-azanyl-6-(5-fluoranylpyrimidin-2-yl)-4,4~{a},5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7~{a}-yl]-4-fluoranyl-phenyl]-5-methoxy-pyrazine-2-carboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01COc1ncc(nc1)C(=O)Nc1cc(c(F)cc1)C12N=C(N)SCC2CN(C1)c1ncc(F)cn1
InChIInChI1.03InChI=1S/C22H20F2N8O2S/c1-34-18-8-26-17(7-27-18)19(33)30-14-2-3-16(24)15(4-14)22-11-32(21-28-5-13(23)6-29-21)9-12(22)10-35-20(25)31-22/h2-8,12H,9-11H2,1H3,(H2,25,31)(H,30,33)/t12-,22-/m0/s1
InChIKeyInChI1.03VQSRKMNBWMHJKY-YTEVENLXSA-N
SMILES_CANONICALCACTVS3.385COc1cnc(cn1)C(=O)Nc2ccc(F)c(c2)[C@]34CN(C[C@H]3CSC(=N4)N)c5ncc(F)cn5
SMILESCACTVS3.385COc1cnc(cn1)C(=O)Nc2ccc(F)c(c2)[C]34CN(C[CH]3CSC(=N4)N)c5ncc(F)cn5
SMILES_CANONICALOpenEye OEToolkits2.0.7COc1cnc(cn1)C(=O)Nc2ccc(c(c2)[C@]34CN(C[C@H]3CSC(=N4)N)c5ncc(cn5)F)F
SMILESOpenEye OEToolkits2.0.7COc1cnc(cn1)C(=O)Nc2ccc(c(c2)C34CN(CC3CSC(=N4)N)c5ncc(cn5)F)F

227344

件を2024-11-13に公開中

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