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概要配置情報関連するPDBエントリー

26J

概要
表記:2-(4-(cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one, bound form
組成式:C20 H25 F3 N4 O2 S
電荷:0
化学式量:442.498 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-[4-(cyclohexylmethyl)piperazin-1-yl]-8-(hydroxyamino)-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one
OpenEye OEToolkits1.7.62-[4-(cyclohexylmethyl)piperazin-1-yl]-8-(oxidanylamino)-6-(trifluoromethyl)-1,3-benzothiazin-4-one

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)c2cc(c1SC(=NC(=O)c1c2)N4CCN(CC3CCCCC3)CC4)NO
InChIInChI1.03InChI=1S/C20H25F3N4O2S/c21-20(22,23)14-10-15-17(16(11-14)25-29)30-19(24-18(15)28)27-8-6-26(7-9-27)12-13-4-2-1-3-5-13/h10-11,13,25,29H,1-9,12H2
InChIKeyInChI1.03XXSIMQFFRSHXQZ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385ONc1cc(cc2C(=O)N=C(Sc12)N3CCN(CC3)CC4CCCCC4)C(F)(F)F
SMILESCACTVS3.385ONc1cc(cc2C(=O)N=C(Sc12)N3CCN(CC3)CC4CCCCC4)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.7.6c1c(cc(c2c1C(=O)N=C(S2)N3CCN(CC3)CC4CCCCC4)NO)C(F)(F)F
SMILESOpenEye OEToolkits1.7.6c1c(cc(c2c1C(=O)N=C(S2)N3CCN(CC3)CC4CCCCC4)NO)C(F)(F)F

223166

件を2024-07-31に公開中

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