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概要配置情報関連するPDBエントリー

A1AB8

概要
表記:{1,5-dimethyl-4-[2-({(1P)-1-[2-(piperazin-1-yl)pyridin-4-yl]naphthalen-2-yl}oxy)ethyl]-1H-pyrazol-3-yl}(morpholin-4-yl)methanone
組成式:C31 H36 N6 O3
電荷:0
化学式量:540.656 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{1,5-dimethyl-4-[2-({(1P)-1-[2-(piperazin-1-yl)pyridin-4-yl]naphthalen-2-yl}oxy)ethyl]-1H-pyrazol-3-yl}(morpholin-4-yl)methanone
OpenEye OEToolkits2.0.7[1,5-dimethyl-4-[2-[1-(2-piperazin-1-ylpyridin-4-yl)naphthalen-2-yl]oxyethyl]pyrazol-3-yl]-morpholin-4-yl-methanone

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=C(c1nn(C)c(C)c1CCOc1ccc2ccccc2c1c1ccnc(c1)N1CCNCC1)N1CCOCC1
InChIInChI1.06InChI=1S/C31H36N6O3/c1-22-25(30(34-35(22)2)31(38)37-16-19-39-20-17-37)10-18-40-27-8-7-23-5-3-4-6-26(23)29(27)24-9-11-33-28(21-24)36-14-12-32-13-15-36/h3-9,11,21,32H,10,12-20H2,1-2H3
InChIKeyInChI1.06DUUNCVRAOLWCAR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1nc(C(=O)N2CCOCC2)c(CCOc3ccc4ccccc4c3c5ccnc(c5)N6CCNCC6)c1C
SMILESCACTVS3.385Cn1nc(C(=O)N2CCOCC2)c(CCOc3ccc4ccccc4c3c5ccnc(c5)N6CCNCC6)c1C
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(c(nn1C)C(=O)N2CCOCC2)CCOc3ccc4ccccc4c3c5ccnc(c5)N6CCNCC6
SMILESOpenEye OEToolkits2.0.7Cc1c(c(nn1C)C(=O)N2CCOCC2)CCOc3ccc4ccccc4c3c5ccnc(c5)N6CCNCC6

225399

件を2024-09-25に公開中

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