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概要配置情報関連するPDBエントリー

HKG

概要
表記:1-{4-[5-({3-[(2-methylpyridin-3-yl)oxy]-5-[(pyridin-2-yl)sulfanyl]pyridin-2-yl}amino)-1,2,4-thiadiazol-3-yl]piperidin-1 -yl}ethan-1-one
別名:AR453588
組成式:C25 H25 N7 O2 S2
電荷:0
化学式量:519.642 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-{4-[5-({3-[(2-methylpyridin-3-yl)oxy]-5-[(pyridin-2-yl)sulfanyl]pyridin-2-yl}amino)-1,2,4-thiadiazol-3-yl]piperidin-1-yl}ethan-1-one
OpenEye OEToolkits2.0.61-[4-[5-[[3-(2-methylpyridin-3-yl)oxy-5-pyridin-2-ylsulfanyl-pyridin-2-yl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c4(nc(Nc1ncc(cc1Oc2c(nccc2)C)Sc3ccccn3)sn4)C5CCN(CC5)C(C)=O
InChIInChI1.03InChI=1S/C25H25N7O2S2/c1-16-20(6-5-11-26-16)34-21-14-19(35-22-7-3-4-10-27-22)15-28-24(21)30-25-29-23(31-36-25)18-8-12-32(13-9-18)17(2)33/h3-7,10-11,14-15,18H,8-9,12-13H2,1-2H3,(H,28,29,30,31)
InChIKeyInChI1.03WITGITFYEMHCEZ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(=O)N1CCC(CC1)c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc5cccnc5C)n2
SMILESCACTVS3.385CC(=O)N1CCC(CC1)c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc5cccnc5C)n2
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1c(cccn1)Oc2cc(cnc2Nc3nc(ns3)C4CCN(CC4)C(=O)C)Sc5ccccn5
SMILESOpenEye OEToolkits2.0.6Cc1c(cccn1)Oc2cc(cnc2Nc3nc(ns3)C4CCN(CC4)C(=O)C)Sc5ccccn5

218853

件を2024-04-24に公開中

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