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概要配置情報関連するPDBエントリー

U59

概要
表記:(4P,6P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-2-methylisoquinolin-1(2H)-one
組成式:C25 H25 F N4 O4 S
電荷:0
化学式量:496.554 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(4P,6P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-2-methylisoquinolin-1(2H)-one
OpenEye OEToolkits2.0.74-[2-(cyclopropylmethoxy)-5-methylsulfonyl-phenyl]-6-[1-(2-fluoranylethyl)-1,2,3-triazol-4-yl]-2-methyl-isoquinolin-1-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
SMILESACDLabs12.01FCCn1cc(nn1)c1ccc2C(=O)N(C)C=C(c3cc(ccc3OCC3CC3)S(C)(=O)=O)c2c1
InChIInChI1.06InChI=1S/C25H25FN4O4S/c1-29-13-22(21-12-18(35(2,32)33)6-8-24(21)34-15-16-3-4-16)20-11-17(5-7-19(20)25(29)31)23-14-30(10-9-26)28-27-23/h5-8,11-14,16H,3-4,9-10,15H2,1-2H3
InChIKeyInChI1.06HMQNRXOXMRPDAO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1C=C(c2cc(ccc2OCC3CC3)[S](C)(=O)=O)c4cc(ccc4C1=O)c5cn(CCF)nn5
SMILESCACTVS3.385CN1C=C(c2cc(ccc2OCC3CC3)[S](C)(=O)=O)c4cc(ccc4C1=O)c5cn(CCF)nn5
SMILES_CANONICALOpenEye OEToolkits2.0.7CN1C=C(c2cc(ccc2C1=O)c3cn(nn3)CCF)c4cc(ccc4OCC5CC5)S(=O)(=O)C
SMILESOpenEye OEToolkits2.0.7CN1C=C(c2cc(ccc2C1=O)c3cn(nn3)CCF)c4cc(ccc4OCC5CC5)S(=O)(=O)C

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件を2024-07-10に公開中

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