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概要配置情報関連するPDBエントリー

85B

概要
表記:2-[2,6-dimethyl-4-[[5-oxidanylidene-4-[4-(trifluoromethyloxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methyl-propanoic acid
組成式:C22 H22 F3 N3 O5
電荷:0
化学式量:465.422 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.72-[2,6-dimethyl-4-[[5-oxidanylidene-4-[4-(trifluoromethyloxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methyl-propanoic acid

化合物記述子（線形表記）

種別プログラムバージョン表記
InChIInChI1.03InChI=1S/C22H22F3N3O5/c1-13-9-15(10-14(2)18(13)33-21(3,4)19(29)30)11-28-20(31)27(12-26-28)16-5-7-17(8-6-16)32-22(23,24)25/h5-10,12H,11H2,1-4H3,(H,29,30)
InChIKeyInChI1.03IUEFKAHLCBNPMM-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1cc(CN2N=CN(C2=O)c3ccc(OC(F)(F)F)cc3)cc(C)c1OC(C)(C)C(O)=O
SMILESCACTVS3.385Cc1cc(CN2N=CN(C2=O)c3ccc(OC(F)(F)F)cc3)cc(C)c1OC(C)(C)C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(cc(c1OC(C)(C)C(=O)O)C)CN2C(=O)N(C=N2)c3ccc(cc3)OC(F)(F)F
SMILESOpenEye OEToolkits2.0.7Cc1cc(cc(c1OC(C)(C)C(=O)O)C)CN2C(=O)N(C=N2)c3ccc(cc3)OC(F)(F)F

222415

件を2024-07-10に公開中

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