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概要配置情報関連するPDBエントリー

QQJ

概要
表記:N-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide
組成式:C25 H24 F N5 O2 S
電荷:0
化学式量:477.554 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01N-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide
OpenEye OEToolkits2.0.7~{N}-[3-[[4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-yl]amino]-4-methoxy-phenyl]propanamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c1(ccc(cc1)c4c(c3cc(Nc2c(ccc(c2)NC(=O)CC)OC)ncc3)nc(n4)SC)F
InChIInChI1.03InChI=1S/C25H24FN5O2S/c1-4-22(32)28-18-9-10-20(33-2)19(14-18)29-21-13-16(11-12-27-21)24-23(30-25(31-24)34-3)15-5-7-17(26)8-6-15/h5-14H,4H2,1-3H3,(H,27,29)(H,28,32)(H,30,31)
InChIKeyInChI1.03MALZDUNFVXBWQG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH]c(SC)nc3c4ccc(F)cc4)c1
SMILESCACTVS3.385CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH]c(SC)nc3c4ccc(F)cc4)c1
SMILES_CANONICALOpenEye OEToolkits2.0.7CCC(=O)Nc1ccc(c(c1)Nc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc4)F)OC
SMILESOpenEye OEToolkits2.0.7CCC(=O)Nc1ccc(c(c1)Nc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc4)F)OC

221716

件を2024-06-26に公開中

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