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概要配置情報関連するPDBエントリー

51K

概要
表記:2-(2-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}ethyl)-1,3,4-oxadiazole
別名:KPT-251
組成式:C14 H9 F6 N5 O
電荷:0
化学式量:377.245 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.012-(2-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}ethyl)-1,3,4-oxadiazole
OpenEye OEToolkits1.7.62-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-1,3,4-oxadiazole

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)c1cc(cc(c1)C(F)(F)F)c2nn(cn2)CCc3nnco3
InChIInChI1.03InChI=1S/C14H9F6N5O/c15-13(16,17)9-3-8(4-10(5-9)14(18,19)20)12-21-6-25(24-12)2-1-11-23-22-7-26-11/h3-7H,1-2H2
InChIKeyInChI1.03CSKHNYIZBSBQMW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2ncn(CCc3ocnn3)n2
SMILESCACTVS3.370FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2ncn(CCc3ocnn3)n2
SMILES_CANONICALOpenEye OEToolkits1.7.6c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)CCc3nnco3
SMILESOpenEye OEToolkits1.7.6c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)CCc3nnco3

226262

件を2024-10-16に公開中

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