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概要配置情報関連するPDBエントリー

IM9

概要
表記:2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol
組成式:C23 H29 N7 O2
電荷:0
化学式量:435.522 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs10.042-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol
OpenEye OEToolkits1.5.02-hydroxy-1-[4-[4-[[4-(2-methyl-3-propan-2-yl-imidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-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
SMILESACDLabs10.04O=C(N4CCN(c3ccc(Nc2nc(c1cnc(n1C(C)C)C)ccn2)cc3)CC4)CO
SMILES_CANONICALCACTVS3.341CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)CO)n2
SMILESCACTVS3.341CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)CO)n2
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1ncc(n1C(C)C)c2ccnc(n2)Nc3ccc(cc3)N4CCN(CC4)C(=O)CO
SMILESOpenEye OEToolkits1.5.0Cc1ncc(n1C(C)C)c2ccnc(n2)Nc3ccc(cc3)N4CCN(CC4)C(=O)CO
InChIInChI1.03InChI=1S/C23H29N7O2/c1-16(2)30-17(3)25-14-21(30)20-8-9-24-23(27-20)26-18-4-6-19(7-5-18)28-10-12-29(13-11-28)22(32)15-31/h4-9,14,16,31H,10-13,15H2,1-3H3,(H,24,26,27)
InChIKeyInChI1.03PVTKDXZNSUHUMO-UHFFFAOYSA-N

223790

件を2024-08-14に公開中

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