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概要配置情報関連するPDBエントリー

F49

概要
表記:[2,4-dioxo-3-(2,3,4,5-tetrabromo-6-methoxybenzyl)-3,4-dihydropyrimidin-1(2H)-yl]acetic acid
組成式:C14 H10 Br4 N2 O5
電荷:0
化学式量:605.856 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[2,4-dioxo-3-(2,3,4,5-tetrabromo-6-methoxybenzyl)-3,4-dihydropyrimidin-1(2H)-yl]acetic acid
OpenEye OEToolkits1.9.22-[2,4-bis(oxidanylidene)-3-[[2,3,4,5-tetrakis(bromanyl)-6-methoxy-phenyl]methyl]pyrimidin-1-yl]ethanoic acid

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Brc1c(OC)c(c(Br)c(Br)c1Br)CN2C(=O)C=CN(C2=O)CC(=O)O
InChIInChI1.03InChI=1S/C14H10Br4N2O5/c1-25-13-6(9(15)10(16)11(17)12(13)18)4-20-7(21)2-3-19(14(20)24)5-8(22)23/h2-3H,4-5H2,1H3,(H,22,23)
InChIKeyInChI1.03PNUIJCFYKFVAMT-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1c(Br)c(Br)c(Br)c(Br)c1CN2C(=O)C=CN(CC(O)=O)C2=O
SMILESCACTVS3.385COc1c(Br)c(Br)c(Br)c(Br)c1CN2C(=O)C=CN(CC(O)=O)C2=O
SMILES_CANONICALOpenEye OEToolkits1.9.2COc1c(c(c(c(c1Br)Br)Br)Br)CN2C(=O)C=CN(C2=O)CC(=O)O
SMILESOpenEye OEToolkits1.9.2COc1c(c(c(c(c1Br)Br)Br)Br)CN2C(=O)C=CN(C2=O)CC(=O)O

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件を2024-07-10に公開中

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