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概要配置情報関連するPDBエントリー

UV5

概要
表記:3-[2,6-bis(oxidanylidene)-4-(trifluoromethyl)-5~{H}-pyrimidin-1-yl]-~{N}-methyl-2-pyridin-2-yl-imidazo[1,2-a]pyridine-7-carboxamide
組成式:C19 H13 F3 N6 O3
電荷:0
化学式量:430.34 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.73-[2,6-bis(oxidanylidene)-4-(trifluoromethyl)-5~{H}-pyrimidin-1-yl]-~{N}-methyl-2-pyridin-2-yl-imidazo[1,2-a]pyridine-7-carboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
InChIInChI1.03InChI=1S/C19H13F3N6O3/c1-23-16(30)10-5-7-27-13(8-10)26-15(11-4-2-3-6-24-11)17(27)28-14(29)9-12(19(20,21)22)25-18(28)31/h2-8H,9H2,1H3,(H,23,30)
InChIKeyInChI1.03QORQCYPXGXBYBR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CNC(=O)c1ccn2c(c1)nc(c3ccccn3)c2N4C(=O)CC(=NC4=O)C(F)(F)F
SMILESCACTVS3.385CNC(=O)c1ccn2c(c1)nc(c3ccccn3)c2N4C(=O)CC(=NC4=O)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7CNC(=O)c1ccn2c(c1)nc(c2N3C(=O)CC(=NC3=O)C(F)(F)F)c4ccccn4
SMILESOpenEye OEToolkits2.0.7CNC(=O)c1ccn2c(c1)nc(c2N3C(=O)CC(=NC3=O)C(F)(F)F)c4ccccn4

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件を2024-07-10に公開中

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