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概要配置情報関連するPDBエントリー

6A6

概要
表記:(3-amino-1H-indazol-5-yl)[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methanone
組成式:C19 H19 F N4 O
電荷:0
化学式量:338.379 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01(3-amino-1H-indazol-5-yl)[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methanone
OpenEye OEToolkits2.0.4(3-azanyl-1~{H}-indazol-5-yl)-[(2~{S})-2-(4-fluorophenyl)piperidin-1-yl]methanone

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c4(ccc(C3N(C(c1ccc2c(c1)c(nn2)N)=O)CCCC3)cc4)F
InChIInChI1.03InChI=1S/C19H19FN4O/c20-14-7-4-12(5-8-14)17-3-1-2-10-24(17)19(25)13-6-9-16-15(11-13)18(21)23-22-16/h4-9,11,17H,1-3,10H2,(H3,21,22,23)/t17-/m0/s1
InChIKeyInChI1.03VXYMGUGNDZARSZ-KRWDZBQOSA-N
SMILES_CANONICALCACTVS3.385Nc1n[nH]c2ccc(cc12)C(=O)N3CCCC[C@H]3c4ccc(F)cc4
SMILESCACTVS3.385Nc1n[nH]c2ccc(cc12)C(=O)N3CCCC[CH]3c4ccc(F)cc4
SMILES_CANONICALOpenEye OEToolkits2.0.4c1cc(ccc1[C@@H]2CCCCN2C(=O)c3ccc4c(c3)c(n[nH]4)N)F
SMILESOpenEye OEToolkits2.0.4c1cc(ccc1C2CCCCN2C(=O)c3ccc4c(c3)c(n[nH]4)N)F

227111

件を2024-11-06に公開中

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