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概要配置情報関連するPDBエントリー

BX2

概要
表記:(5S)-2-amino-5-(2,6-diethylpyridin-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)-3,5-dihydro-4H-imidazol-4-one
組成式:C23 H24 N6 O
電荷:0
化学式量:400.476 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs11.02(5S)-2-amino-5-(2,6-diethylpyridin-4-yl)-3-methyl-5-[3-(pyrimidin-5-yl)phenyl]-3,5-dihydro-4H-imidazol-4-one
OpenEye OEToolkits1.6.1(5S)-2-azanyl-5-(2,6-diethylpyridin-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-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
SMILESACDLabs11.02O=C2N(C(=NC2(c1cc(nc(c1)CC)CC)c4cccc(c3cncnc3)c4)N)C
SMILES_CANONICALCACTVS3.352CCc1cc(cc(CC)n1)[C@@]2(N=C(N)N(C)C2=O)c3cccc(c3)c4cncnc4
SMILESCACTVS3.352CCc1cc(cc(CC)n1)[C]2(N=C(N)N(C)C2=O)c3cccc(c3)c4cncnc4
SMILES_CANONICALOpenEye OEToolkits1.7.0CCc1cc(cc(n1)CC)[C@]2(C(=O)N(C(=N2)N)C)c3cccc(c3)c4cncnc4
SMILESOpenEye OEToolkits1.7.0CCc1cc(cc(n1)CC)C2(C(=O)N(C(=N2)N)C)c3cccc(c3)c4cncnc4
InChIInChI1.03InChI=1S/C23H24N6O/c1-4-19-10-18(11-20(5-2)27-19)23(21(30)29(3)22(24)28-23)17-8-6-7-15(9-17)16-12-25-14-26-13-16/h6-14H,4-5H2,1-3H3,(H2,24,28)/t23-/m0/s1
InChIKeyInChI1.03QQPRKWVAAAEILV-QHCPKHFHSA-N

222624

件を2024-07-17に公開中

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