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概要配置情報関連するPDBエントリー

L9G

概要
表記:3-{6-[2-(2,4-difluorophenyl)ethyl][1,2,4]triazolo[4,3-a]pyridin-3-yl}-4-methylbenzamide
組成式:C22 H18 F2 N4 O
電荷:0
化学式量:392.401 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs11.023-{6-[2-(2,4-difluorophenyl)ethyl][1,2,4]triazolo[4,3-a]pyridin-3-yl}-4-methylbenzamide
OpenEye OEToolkits1.6.13-[6-[2-(2,4-difluorophenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methyl-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
SMILESACDLabs11.02Fc1ccc(c(F)c1)CCc3ccc4nnc(c2cc(C(=O)N)ccc2C)n4c3
SMILES_CANONICALCACTVS3.352Cc1ccc(cc1c2nnc3ccc(CCc4ccc(F)cc4F)cn23)C(N)=O
SMILESCACTVS3.352Cc1ccc(cc1c2nnc3ccc(CCc4ccc(F)cc4F)cn23)C(N)=O
SMILES_CANONICALOpenEye OEToolkits1.7.0Cc1ccc(cc1c2nnc3n2cc(cc3)CCc4ccc(cc4F)F)C(=O)N
SMILESOpenEye OEToolkits1.7.0Cc1ccc(cc1c2nnc3n2cc(cc3)CCc4ccc(cc4F)F)C(=O)N
InChIInChI1.03InChI=1S/C22H18F2N4O/c1-13-2-5-16(21(25)29)10-18(13)22-27-26-20-9-4-14(12-28(20)22)3-6-15-7-8-17(23)11-19(15)24/h2,4-5,7-12H,3,6H2,1H3,(H2,25,29)
InChIKeyInChI1.03IECIDZDLEJWPAN-UHFFFAOYSA-N

222415

件を2024-07-10に公開中

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