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概要配置情報関連するPDBエントリー

10V

概要
表記:3-{5-[(2E,4aR,7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
組成式:C24 H22 N6 O2 S
電荷:0
化学式量:458.535 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.013-{5-[(2E,4aR,7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
OpenEye OEToolkits1.7.63-[5-[(4aR,7aR)-2-azanylidene-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxidanylidene-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzenecarbonitrile

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(C(=[N@H])NC5(c2scc(c1cc(C#N)ccc1)c2)CN(c3ncccc3OC)CC45)C
InChIInChI1.03InChI=1S/C24H22N6O2S/c1-29-22(31)18-12-30(21-19(32-2)7-4-8-27-21)14-24(18,28-23(29)26)20-10-17(13-33-20)16-6-3-5-15(9-16)11-25/h3-10,13,18H,12,14H2,1-2H3,(H2,26,28)/t18-,24-/m0/s1
InChIKeyInChI1.03OVZBZLASXPSCEA-UUOWRZLLSA-N
SMILES_CANONICALCACTVS3.370COc1cccnc1N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4scc(c4)c5cccc(c5)C#N
SMILESCACTVS3.370COc1cccnc1N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2)c4scc(c4)c5cccc(c5)C#N
SMILES_CANONICALOpenEye OEToolkits1.7.6[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3c(cccn3)OC)c4cc(cs4)c5cccc(c5)C#N
SMILESOpenEye OEToolkits1.7.6CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c4)C#N)c5c(cccn5)OC

223532

件を2024-08-07に公開中

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