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概要配置情報関連するPDBエントリー

ZD7

概要
表記:5,7-diethyl-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-3,4-dihydro-1,6-naphthyridin-2(1H)-one
組成式:C26 H26 N6 O
電荷:0
化学式量:438.524 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.015,7-diethyl-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-3,4-dihydro-1,6-naphthyridin-2(1H)-one
OpenEye OEToolkits1.9.25,7-diethyl-1-[[4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]-3,4-dihydro-1,6-naphthyridin-2-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
SMILESACDLabs12.01O=C2N(c1cc(nc(c1CC2)CC)CC)Cc5ccc(c3ccccc3c4nnnn4)cc5
InChIInChI1.03InChI=1S/C26H26N6O/c1-3-19-15-24-22(23(4-2)27-19)13-14-25(33)32(24)16-17-9-11-18(12-10-17)20-7-5-6-8-21(20)26-28-30-31-29-26/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,28,29,30,31)
InChIKeyInChI1.03BFVNEYDCFJNLGN-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCc1cc2N(Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)C(=O)CCc2c(CC)n1
SMILESCACTVS3.385CCc1cc2N(Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)C(=O)CCc2c(CC)n1
SMILES_CANONICALOpenEye OEToolkits1.9.2CCc1cc2c(c(n1)CC)CCC(=O)N2Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
SMILESOpenEye OEToolkits1.9.2CCc1cc2c(c(n1)CC)CCC(=O)N2Cc3ccc(cc3)c4ccccc4c5[nH]nnn5

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件を2024-07-10に公開中

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