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概要配置情報関連するPDBエントリー

6BF

概要
表記:1-methyl-4-[4-(4-{3-[(piperidin-4-yl)methoxy]pyridin-4-yl}-1H-pyrazol-1-yl)phenyl]piperazine
組成式:C25 H32 N6 O
電荷:0
化学式量:432.561 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.011-methyl-4-[4-(4-{3-[(piperidin-4-yl)methoxy]pyridin-4-yl}-1H-pyrazol-1-yl)phenyl]piperazine
OpenEye OEToolkits2.0.41-methyl-4-[4-[4-[3-(piperidin-4-ylmethoxy)pyridin-4-yl]pyrazol-1-yl]phenyl]piperazine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c2ncc(OCC1CCNCC1)c(c2)c3cn(nc3)c4ccc(cc4)N5CCN(CC5)C
InChIInChI1.03InChI=1S/C25H32N6O/c1-29-12-14-30(15-13-29)22-2-4-23(5-3-22)31-18-21(16-28-31)24-8-11-27-17-25(24)32-19-20-6-9-26-10-7-20/h2-5,8,11,16-18,20,26H,6-7,9-10,12-15,19H2,1H3
InChIKeyInChI1.03BLFBSGVUERKSST-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1CCN(CC1)c2ccc(cc2)n3cc(cn3)c4ccncc4OCC5CCNCC5
SMILESCACTVS3.385CN1CCN(CC1)c2ccc(cc2)n3cc(cn3)c4ccncc4OCC5CCNCC5
SMILES_CANONICALOpenEye OEToolkits2.0.4CN1CCN(CC1)c2ccc(cc2)n3cc(cn3)c4ccncc4OCC5CCNCC5
SMILESOpenEye OEToolkits2.0.4CN1CCN(CC1)c2ccc(cc2)n3cc(cn3)c4ccncc4OCC5CCNCC5

225946

件を2024-10-09に公開中

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