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概要配置情報関連するPDBエントリー

KKR

概要
表記:1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5-ene-1,4- dione
別名:1-[4-[[2-(1H-indazol-4-yl)-4-morpholinthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5-ene-1,4-dione
組成式:C30 H35 N7 O3 S
電荷:0
化学式量:573.709 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-{[2-(1H-indazol-4-yl)-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-6-methylhept-5-ene-1,4-dione
OpenEye OEToolkits1.9.21-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5-ene-1,4-dione

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(\C=C(/C)C)CCC(=O)N1CCN(CC1)Cc3sc2c(nc(nc2c3)c5cccc4nncc45)N6CCOCC6
InChIInChI1.03InChI=1S/C30H35N7O3S/c1-20(2)16-21(38)6-7-27(39)36-10-8-35(9-11-36)19-22-17-26-28(41-22)30(37-12-14-40-15-13-37)33-29(32-26)23-4-3-5-25-24(23)18-31-34-25/h3-5,16-18H,6-15,19H2,1-2H3,(H,31,34)
InChIKeyInChI1.03DLNUPKDFXMWRFP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)=CC(=O)CCC(=O)N1CCN(CC1)Cc2sc3c(c2)nc(nc3N4CCOCC4)c5cccc6[nH]ncc56
SMILESCACTVS3.385CC(C)=CC(=O)CCC(=O)N1CCN(CC1)Cc2sc3c(c2)nc(nc3N4CCOCC4)c5cccc6[nH]ncc56
SMILES_CANONICALOpenEye OEToolkits1.9.2CC(=CC(=O)CCC(=O)N1CCN(CC1)Cc2cc3c(s2)c(nc(n3)c4cccc5c4cn[nH]5)N6CCOCC6)C
SMILESOpenEye OEToolkits1.9.2CC(=CC(=O)CCC(=O)N1CCN(CC1)Cc2cc3c(s2)c(nc(n3)c4cccc5c4cn[nH]5)N6CCOCC6)C

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件を2024-07-10に公開中

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