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概要配置情報関連するPDBエントリー

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概要
表記:N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazol-2-yl}benzamide
組成式:C28 H19 Cl2 F4 N5 O3
電荷:0
化学式量:620.382 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)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazol-2-yl}benzamide
OpenEye OEToolkits2.0.6~{N}-[(1~{R})-1-(2,4-dichlorophenyl)-2-imidazol-1-yl-ethyl]-4-[5-[2-fluoranyl-4-[2,2,2-tris(fluoranyl)ethoxy]phenyl]-1,3,4-oxadiazol-2-yl]benzamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c5(ccc(c1oc(nn1)c4ccc(C(=O)NC(c2ccc(Cl)cc2Cl)Cn3ccnc3)cc4)c(c5)F)OCC(F)(F)F
InChIInChI1.03InChI=1S/C28H19Cl2F4N5O3/c29-18-5-7-20(22(30)11-18)24(13-39-10-9-35-15-39)36-25(40)16-1-3-17(4-2-16)26-37-38-27(42-26)21-8-6-19(12-23(21)31)41-14-28(32,33)34/h1-12,15,24H,13-14H2,(H,36,40)/t24-/m0/s1
InChIKeyInChI1.03PFDAIZREODDAGQ-DEOSSOPVSA-N
SMILES_CANONICALCACTVS3.385Fc1cc(OCC(F)(F)F)ccc1c2oc(nn2)c3ccc(cc3)C(=O)N[C@@H](Cn4ccnc4)c5ccc(Cl)cc5Cl
SMILESCACTVS3.385Fc1cc(OCC(F)(F)F)ccc1c2oc(nn2)c3ccc(cc3)C(=O)N[CH](Cn4ccnc4)c5ccc(Cl)cc5Cl
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(ccc1c2nnc(o2)c3ccc(cc3F)OCC(F)(F)F)C(=O)N[C@@H](Cn4ccnc4)c5ccc(cc5Cl)Cl
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1c2nnc(o2)c3ccc(cc3F)OCC(F)(F)F)C(=O)NC(Cn4ccnc4)c5ccc(cc5Cl)Cl

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件を2024-07-17に公開中

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