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概要配置情報関連するPDBエントリー

9HL

概要
表記:N-{[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methyl}-2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethanamine
別名:2-(2-(1H-IMIDAZOL-1-YL)PYRIMIDIN-4-YL)-N-(2-(3-FLUOROPHENYL)CYCLOPROPYLMETHYL)ETHAN-1-AMINE
組成式:C19 H20 F N5
電荷:0
化学式量:337.394 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-{[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methyl}-2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethanamine
OpenEye OEToolkits1.7.6N-[[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methyl]-2-(2-imidazol-1-ylpyrimidin-4-yl)ethanamine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Fc1cccc(c1)C2CC2CNCCc3nc(ncc3)n4ccnc4
InChIInChI1.03InChI=1S/C19H20FN5/c20-16-3-1-2-14(10-16)18-11-15(18)12-21-6-4-17-5-7-23-19(24-17)25-9-8-22-13-25/h1-3,5,7-10,13,15,18,21H,4,6,11-12H2/t15-,18-/m0/s1
InChIKeyInChI1.03GLFSJKKKONEYJI-YJBOKZPZSA-N
SMILES_CANONICALCACTVS3.385Fc1cccc(c1)[C@@H]2C[C@H]2CNCCc3ccnc(n3)n4ccnc4
SMILESCACTVS3.385Fc1cccc(c1)[CH]2C[CH]2CNCCc3ccnc(n3)n4ccnc4
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(cc(c1)F)[C@@H]2C[C@H]2CNCCc3ccnc(n3)n4ccnc4
SMILESOpenEye OEToolkits1.7.6c1cc(cc(c1)F)C2CC2CNCCc3ccnc(n3)n4ccnc4

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件を2024-07-17に公開中

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