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概要配置情報関連するPDBエントリー

2QH

概要
表記:(8R)-3,3-difluoro-8-[4-fluoro-3-(pyridin-3-yl)phenyl]-8-(4-methoxy-3-methylphenyl)-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine
組成式:C25 H22 F3 N5 O
電荷:0
化学式量:465.47 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(8R)-3,3-difluoro-8-[4-fluoro-3-(pyridin-3-yl)phenyl]-8-(4-methoxy-3-methylphenyl)-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine
OpenEye OEToolkits1.7.6(8R)-3,3-bis(fluoranyl)-8-(4-fluoranyl-3-pyridin-3-yl-phenyl)-8-(4-methoxy-3-methyl-phenyl)-2,4-dihydroimidazo[1,5-a]pyrimidin-6-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
SMILESACDLabs12.01Fc2ccc(cc2c1cccnc1)C4(N=C(N)N3C4=NCC(F)(F)C3)c5ccc(OC)c(c5)C
InChIInChI1.03InChI=1S/C25H22F3N5O/c1-15-10-17(6-8-21(15)34-2)25(22-31-13-24(27,28)14-33(22)23(29)32-25)18-5-7-20(26)19(11-18)16-4-3-9-30-12-16/h3-12H,13-14H2,1-2H3,(H2,29,32)/t25-/m1/s1
InChIKeyInChI1.03YGQLOGGNUHAJMB-RUZDIDTESA-N
SMILES_CANONICALCACTVS3.385COc1ccc(cc1C)[C@@]2(N=C(N)N3CC(F)(F)CN=C23)c4ccc(F)c(c4)c5cccnc5
SMILESCACTVS3.385COc1ccc(cc1C)[C]2(N=C(N)N3CC(F)(F)CN=C23)c4ccc(F)c(c4)c5cccnc5
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1cc(ccc1OC)[C@]2(C3=NCC(CN3C(=N2)N)(F)F)c4ccc(c(c4)c5cccnc5)F
SMILESOpenEye OEToolkits1.7.6Cc1cc(ccc1OC)C2(C3=NCC(CN3C(=N2)N)(F)F)c4ccc(c(c4)c5cccnc5)F

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件を2024-07-17に公開中

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