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概要配置情報関連するPDBエントリー

70Y

概要
表記:(2Z,6S)-2-imino-6-methyl-3-{3-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]benzyl}-6-(propan-2-yl)tetrahydropyrimidin-4(1H)-one
組成式:C25 H30 N4 O2
電荷:0
化学式量:418.531 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(2Z,6S)-2-imino-6-methyl-3-{3-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]benzyl}-6-(propan-2-yl)tetrahydropyrimidin-4(1H)-one
OpenEye OEToolkits1.9.2(6S)-2-azanylidene-6-methyl-3-[[3-[(4R)-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]phenyl]methyl]-6-propan-2-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
SMILESACDLabs12.01O=C4N(c1cc(ccc1)CN2C(=[N@H])NC(CC2=O)(C)C(C)C)CC(c3ccccc3)C4
InChIInChI1.03InChI=1S/C25H30N4O2/c1-17(2)25(3)14-23(31)29(24(26)27-25)15-18-8-7-11-21(12-18)28-16-20(13-22(28)30)19-9-5-4-6-10-19/h4-12,17,20H,13-16H2,1-3H3,(H2,26,27)/t20-,25-/m0/s1
InChIKeyInChI1.03VBYHYTJHKFQNCE-CPJSRVTESA-N
SMILES_CANONICALCACTVS3.385CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)N3C[C@H](CC3=O)c4ccccc4)C(=N)N1
SMILESCACTVS3.385CC(C)[C]1(C)CC(=O)N(Cc2cccc(c2)N3C[CH](CC3=O)c4ccccc4)C(=N)N1
SMILES_CANONICALOpenEye OEToolkits1.9.2[H]/N=C\1/N[C@](CC(=O)N1Cc2cccc(c2)N3C[C@H](CC3=O)c4ccccc4)(C)C(C)C
SMILESOpenEye OEToolkits1.9.2CC(C)C1(CC(=O)N(C(=N)N1)Cc2cccc(c2)N3CC(CC3=O)c4ccccc4)C

222415

件を2024-07-10に公開中

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