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概要配置情報関連するPDBエントリー

NU9

概要
表記:N-{[4-(4-phenyl-1,3-thiazol-2-yl)tetrahydro-2H-pyran-4-yl]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
組成式:C25 H21 F3 N4 O3 S
電荷:0
化学式量:514.519 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-{[4-(4-phenyl-1,3-thiazol-2-yl)tetrahydro-2H-pyran-4-yl]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
OpenEye OEToolkits1.7.6N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-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
SMILESACDLabs12.01FC(F)(F)c1nc(no1)c2cccc(c2)C(=O)NCC5(c3nc(cs3)c4ccccc4)CCOCC5
InChIInChI1.03InChI=1S/C25H21F3N4O3S/c26-25(27,28)22-31-20(32-35-22)17-7-4-8-18(13-17)21(33)29-15-24(9-11-34-12-10-24)23-30-19(14-36-23)16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,29,33)
InChIKeyInChI1.03HORXBWNTEDOVKN-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370FC(F)(F)c1onc(n1)c2cccc(c2)C(=O)NCC3(CCOCC3)c4scc(n4)c5ccccc5
SMILESCACTVS3.370FC(F)(F)c1onc(n1)c2cccc(c2)C(=O)NCC3(CCOCC3)c4scc(n4)c5ccccc5
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc(cc1)c2csc(n2)C3(CCOCC3)CNC(=O)c4cccc(c4)c5nc(on5)C(F)(F)F
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)c2csc(n2)C3(CCOCC3)CNC(=O)c4cccc(c4)c5nc(on5)C(F)(F)F

222415

件を2024-07-10に公開中

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