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概要配置情報関連するPDBエントリー

IDN

概要
表記:(E)-N-METHYL-N-(1-METHYL-1H-INDOL-3-YLMETHYL)-3-(7-OXO-5,6,7,8-TETRAHYDRO-[1,8]NAPHTHYRIDIN-3-YL)-ACRYLAMIDE
別名:INDOLE NAPHTHYRIDINONE
組成式:C22 H22 N4 O2
電荷:0
化学式量:374.436 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04(2E)-N-methyl-N-[(1-methyl-1H-indol-3-yl)methyl]-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-enamide
OpenEye OEToolkits1.5.0(E)-N-methyl-N-[(1-methylindol-3-yl)methyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04O=C2Nc1ncc(cc1CC2)\C=C\C(=O)N(C)Cc4c3ccccc3n(c4)C
SMILES_CANONICALCACTVS3.341CN(Cc1cn(C)c2ccccc12)C(=O)/C=C/c3cnc4NC(=O)CCc4c3
SMILESCACTVS3.341CN(Cc1cn(C)c2ccccc12)C(=O)C=Cc3cnc4NC(=O)CCc4c3
SMILES_CANONICALOpenEye OEToolkits1.5.0Cn1cc(c2c1cccc2)CN(C)C(=O)\C=C\c3cc4c(nc3)NC(=O)CC4
SMILESOpenEye OEToolkits1.5.0Cn1cc(c2c1cccc2)CN(C)C(=O)C=Cc3cc4c(nc3)NC(=O)CC4
InChIInChI1.03InChI=1S/C22H22N4O2/c1-25-13-17(18-5-3-4-6-19(18)25)14-26(2)21(28)10-7-15-11-16-8-9-20(27)24-22(16)23-12-15/h3-7,10-13H,8-9,14H2,1-2H3,(H,23,24,27)/b10-7+
InChIKeyInChI1.03VAZMNDXVXVUKFY-JXMROGBWSA-N

223532

件を2024-08-07に公開中

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