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概要配置情報関連するPDBエントリー

C27

概要
表記:(6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one
組成式:C21 H25 N3 O2
電荷:0
化学式量:351.442 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs10.04(6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one
OpenEye OEToolkits1.5.0(6R)-2-amino-6-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-3,6-dimethyl-5H-pyrimidin-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
SMILESACDLabs10.04O=C3N(C(=NC(CCc2cccc(c1cccc(OC)c1)c2)(C3)C)N)C
SMILES_CANONICALCACTVS3.341COc1cccc(c1)c2cccc(CC[C@]3(C)CC(=O)N(C)C(=N3)N)c2
SMILESCACTVS3.341COc1cccc(c1)c2cccc(CC[C]3(C)CC(=O)N(C)C(=N3)N)c2
SMILES_CANONICALOpenEye OEToolkits1.5.0C[C@]1(CC(=O)N(C(=N1)N)C)CCc2cccc(c2)c3cccc(c3)OC
SMILESOpenEye OEToolkits1.5.0CC1(CC(=O)N(C(=N1)N)C)CCc2cccc(c2)c3cccc(c3)OC
InChIInChI1.03InChI=1S/C21H25N3O2/c1-21(14-19(25)24(2)20(22)23-21)11-10-15-6-4-7-16(12-15)17-8-5-9-18(13-17)26-3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,22,23)/t21-/m1/s1
InChIKeyInChI1.03VDFBMQAUECXNKR-OAQYLSRUSA-N

226262

件を2024-10-16に公開中

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