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概要配置情報関連するPDBエントリー

K10

概要
表記:1-TERT-BUTYL-3-(2,5-DIMETHYLBENZYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE
組成式:C18 H23 N5
電荷:0
化学式量:309.409 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.041-tert-butyl-3-(2,5-dimethylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits1.5.01-tert-butyl-3-[(2,5-dimethylphenyl)methyl]pyrazolo[4,5-e]pyrimidin-4-amine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04n1c(c2c(nc1)n(nc2Cc3cc(ccc3C)C)C(C)(C)C)N
SMILES_CANONICALCACTVS3.341Cc1ccc(C)c(Cc2nn(c3ncnc(N)c23)C(C)(C)C)c1
SMILESCACTVS3.341Cc1ccc(C)c(Cc2nn(c3ncnc(N)c23)C(C)(C)C)c1
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1ccc(c(c1)Cc2c3c(ncnc3n(n2)C(C)(C)C)N)C
SMILESOpenEye OEToolkits1.5.0Cc1ccc(c(c1)Cc2c3c(ncnc3n(n2)C(C)(C)C)N)C
InChIInChI1.03InChI=1S/C18H23N5/c1-11-6-7-12(2)13(8-11)9-14-15-16(19)20-10-21-17(15)23(22-14)18(3,4)5/h6-8,10H,9H2,1-5H3,(H2,19,20,21)
InChIKeyInChI1.03QUPXEJURIFFVSX-UHFFFAOYSA-N

222415

件を2024-07-10に公開中

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