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概要配置情報関連するPDBエントリー

1HL

概要
表記:N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
組成式:C19 H15 F4 N5 O2
電荷:0
化学式量:421.348 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-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
OpenEye OEToolkits1.7.6N-[3-[(4S,6S)-2-azanyl-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-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
SMILESACDLabs12.01FC(F)(F)C3OC(=NC(c2cc(NC(=O)c1ncc(C#N)cc1)ccc2F)(C)C3)N
InChIInChI1.03InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18-/m0/s1
InChIKeyInChI1.03MELQHVBGGSKVJQ-YJBOKZPZSA-N
SMILES_CANONICALCACTVS3.370C[C@]1(C[C@H](OC(=N1)N)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
SMILESCACTVS3.370C[C]1(C[CH](OC(=N1)N)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
SMILES_CANONICALOpenEye OEToolkits1.7.6C[C@]1(C[C@H](OC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N
SMILESOpenEye OEToolkits1.7.6CC1(CC(OC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N

220113

件を2024-05-22に公開中

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