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概要配置情報関連するPDBエントリー

1OA

概要
表記:N-(4-fluorophenyl)-7-hydroxy-5-(piperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
組成式:C18 H18 F N5 O2
電荷:0
化学式量:355.366 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-(4-fluorophenyl)-7-hydroxy-5-(piperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits1.7.6N-(4-fluorophenyl)-7-oxidanyl-5-piperidin-4-yl-pyrazolo[1,5-a]pyrimidine-3-carboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Fc1ccc(cc1)NC(=O)c2c3nc(cc(O)n3nc2)C4CCNCC4
InChIInChI1.03InChI=1S/C18H18FN5O2/c19-12-1-3-13(4-2-12)22-18(26)14-10-21-24-16(25)9-15(23-17(14)24)11-5-7-20-8-6-11/h1-4,9-11,20,25H,5-8H2,(H,22,26)
InChIKeyInChI1.03SBDJADVTLNKDBC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370Oc1cc(nc2n1ncc2C(=O)Nc3ccc(F)cc3)C4CCNCC4
SMILESCACTVS3.370Oc1cc(nc2n1ncc2C(=O)Nc3ccc(F)cc3)C4CCNCC4
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(ccc1NC(=O)c2cnn3c2nc(cc3O)C4CCNCC4)F
SMILESOpenEye OEToolkits1.7.6c1cc(ccc1NC(=O)c2cnn3c2nc(cc3O)C4CCNCC4)F

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件を2024-07-17に公開中

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