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概要配置情報関連するPDBエントリー

QWM

概要
表記:N~2~,N~4~-bis[(1R)-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine
組成式:C19 H23 F3 N6
電荷:0
化学式量:392.421 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~2~,N~4~-bis[(1R)-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine
OpenEye OEToolkits2.0.7~{N}2,~{N}4-bis[(1~{R})-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c4(c2nc(NC(C)C1CC1)nc(n2)NC(C3CC3)C)nc(C(F)(F)F)ccc4
InChIInChI1.03InChI=1S/C19H23F3N6/c1-10(12-6-7-12)23-17-26-16(14-4-3-5-15(25-14)19(20,21)22)27-18(28-17)24-11(2)13-8-9-13/h3-5,10-13H,6-9H2,1-2H3,(H2,23,24,26,27,28)/t10-,11-/m1/s1
InChIKeyInChI1.03KRSKURCJOGAEOS-GHMZBOCLSA-N
SMILES_CANONICALCACTVS3.385C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)c3cccc(n3)C(F)(F)F)C4CC4
SMILESCACTVS3.385C[CH](Nc1nc(N[CH](C)C2CC2)nc(n1)c3cccc(n3)C(F)(F)F)C4CC4
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@H](C1CC1)Nc2nc(nc(n2)N[C@H](C)C3CC3)c4cccc(n4)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7CC(C1CC1)Nc2nc(nc(n2)NC(C)C3CC3)c4cccc(n4)C(F)(F)F

226262

件を2024-10-16に公開中

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