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概要配置情報関連するPDBエントリー

HRV

概要
表記:N-{3-[(2R,3R)-5-amino-3-methyl-2-(trifluoromethyl)-3,6-dihydro-2H-1,4-oxazin-3-yl]-4-fluorophenyl}-3,5-dichloropyridine-2-carboxamide
組成式:C18 H14 Cl2 F4 N4 O2
電荷:0
化学式量:465.229 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-[(2R,3R)-5-amino-3-methyl-2-(trifluoromethyl)-3,6-dihydro-2H-1,4-oxazin-3-yl]-4-fluorophenyl}-3,5-dichloropyridine-2-carboxamide
OpenEye OEToolkits2.0.6~{N}-[3-[(2~{R},3~{R})-5-azanyl-3-methyl-2-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluoranyl-phenyl]-3,5-bis(chloranyl)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
SMILESACDLabs12.01CC3(c1cc(ccc1F)NC(c2ncc(Cl)cc2Cl)=O)C(C(F)(F)F)OCC(N)=N3
InChIInChI1.03InChI=1S/C18H14Cl2F4N4O2/c1-17(16(18(22,23)24)30-7-13(25)28-17)10-5-9(2-3-12(10)21)27-15(29)14-11(20)4-8(19)6-26-14/h2-6,16H,7H2,1H3,(H2,25,28)(H,27,29)/t16-,17-/m1/s1
InChIKeyInChI1.03VLILPGWCHAEKPY-IAGOWNOFSA-N
SMILES_CANONICALCACTVS3.385C[C@@]1(N=C(N)CO[C@H]1C(F)(F)F)c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F
SMILESCACTVS3.385C[C]1(N=C(N)CO[CH]1C(F)(F)F)c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F
SMILES_CANONICALOpenEye OEToolkits2.0.6C[C@]1([C@@H](OCC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(=O)c3c(cc(cn3)Cl)Cl
SMILESOpenEye OEToolkits2.0.6CC1(C(OCC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(=O)c3c(cc(cn3)Cl)Cl

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件を2024-07-17に公開中

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