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概要配置情報関連するPDBエントリー

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概要
表記:(2E,6S)-6-{2-chloro-3-[(2-cyclopropylpyrimidin-5-yl)amino]phenyl}-2-imino-6-methyl-3-[(2S,4S)-2-methyloxan-4-yl]-1,3-diazinan-4-one
組成式:C24 H29 Cl N6 O2
電荷:0
化学式量:468.979 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(2E,6S)-6-{2-chloro-3-[(2-cyclopropylpyrimidin-5-yl)amino]phenyl}-2-imino-6-methyl-3-[(2S,4S)-2-methyloxan-4-yl]-1,3-diazinan-4-one
OpenEye OEToolkits2.0.7(6~{S})-2-azanylidene-6-[2-chloranyl-3-[(2-cyclopropylpyrimidin-5-yl)amino]phenyl]-6-methyl-3-[(2~{S},4~{S})-2-methyloxan-4-yl]-1,3-diazinan-4-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
SMILESACDLabs12.01Clc1c(Nc2cnc(nc2)C2CC2)cccc1C1(C)CC(=O)N(C2CC(C)OCC2)C(=N)N1
InChIInChI1.06InChI=1S/C24H29ClN6O2/c1-14-10-17(8-9-33-14)31-20(32)11-24(2,30-23(31)26)18-4-3-5-19(21(18)25)29-16-12-27-22(28-13-16)15-6-7-15/h3-5,12-15,17,29H,6-11H2,1-2H3,(H2,26,30)/t14-,17-,24-/m0/s1
InChIKeyInChI1.06RUZADINCVKIRSK-NPALWHDTSA-N
SMILES_CANONICALCACTVS3.385C[C@H]1C[C@H](CCO1)N2C(=N)N[C@@](C)(CC2=O)c3cccc(Nc4cnc(nc4)C5CC5)c3Cl
SMILESCACTVS3.385C[CH]1C[CH](CCO1)N2C(=N)N[C](C)(CC2=O)c3cccc(Nc4cnc(nc4)C5CC5)c3Cl
SMILES_CANONICALOpenEye OEToolkits2.0.7[H]/N=C/1\N[C@](CC(=O)N1[C@H]2CCO[C@H](C2)C)(C)c3cccc(c3Cl)Nc4cnc(nc4)C5CC5
SMILESOpenEye OEToolkits2.0.7CC1CC(CCO1)N2C(=O)CC(NC2=N)(C)c3cccc(c3Cl)Nc4cnc(nc4)C5CC5

226262

件を2024-10-16に公開中

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