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概要配置情報関連するPDBエントリー

M2I

概要
表記:[(3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-indol-1-yl][3-(trifluoromethyl)phenyl]methanone
組成式:C17 H12 F3 N5 O
電荷:0
化学式量:359.305 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01[(3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-indol-1-yl][3-(trifluoromethyl)phenyl]methanone
OpenEye OEToolkits2.0.7[(3~{S})-3-(1~{H}-1,2,3,4-tetrazol-5-yl)-2,3-dihydroindol-1-yl]-[3-(trifluoromethyl)phenyl]methanone

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)c1cccc(c1)C(=O)N1CC(c2nnn[NH]2)c2ccccc12
InChIInChI1.03InChI=1S/C17H12F3N5O/c18-17(19,20)11-5-3-4-10(8-11)16(26)25-9-13(15-21-23-24-22-15)12-6-1-2-7-14(12)25/h1-8,13H,9H2,(H,21,22,23,24)/t13-/m1/s1
InChIKeyInChI1.03ANOXZICGUBIZRA-CYBMUJFWSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)c1cccc(c1)C(=O)N2C[C@@H](c3[nH]nnn3)c4ccccc24
SMILESCACTVS3.385FC(F)(F)c1cccc(c1)C(=O)N2C[CH](c3[nH]nnn3)c4ccccc24
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)[C@@H](CN2C(=O)c3cccc(c3)C(F)(F)F)c4[nH]nnn4
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)C(CN2C(=O)c3cccc(c3)C(F)(F)F)c4[nH]nnn4

224572

件を2024-09-04に公開中

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