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概要配置情報関連するPDBエントリー

Z6F

概要
表記:(3S,5R)-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
組成式:C19 H26 Cl F N4 O3
電荷:0
化学式量:412.886 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(3S,5R)-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
OpenEye OEToolkits2.0.7(3~{S},5~{R})-~{N}-(4-chloranyl-3-fluoranyl-phenyl)-5-(hydroxymethyl)-1-(4-methylpiperazin-1-yl)carbonyl-piperidine-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
SMILESACDLabs12.01O=C(N1CCN(C)CC1)N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1
InChIInChI1.06InChI=1S/C19H26ClFN4O3/c1-23-4-6-24(7-5-23)19(28)25-10-13(12-26)8-14(11-25)18(27)22-15-2-3-16(20)17(21)9-15/h2-3,9,13-14,26H,4-8,10-12H2,1H3,(H,22,27)/t13-,14+/m1/s1
InChIKeyInChI1.06YJQIDERPUXKPOK-KGLIPLIRSA-N
SMILES_CANONICALCACTVS3.385CN1CCN(CC1)C(=O)N2C[C@H](CO)C[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3
SMILESCACTVS3.385CN1CCN(CC1)C(=O)N2C[CH](CO)C[CH](C2)C(=O)Nc3ccc(Cl)c(F)c3
SMILES_CANONICALOpenEye OEToolkits2.0.7CN1CCN(CC1)C(=O)N2C[C@@H](C[C@@H](C2)C(=O)Nc3ccc(c(c3)F)Cl)CO
SMILESOpenEye OEToolkits2.0.7CN1CCN(CC1)C(=O)N2CC(CC(C2)C(=O)Nc3ccc(c(c3)F)Cl)CO

227344

件を2024-11-13に公開中

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