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概要配置情報関連するPDBエントリー

I9W

概要
表記:2,2-dimethyl-N-[(6-methyl-5-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}pyridin-2-yl)carbamoyl]propanamide
組成式:C21 H24 N6 O3
電荷:0
化学式量:408.454 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.012,2-dimethyl-N-[(6-methyl-5-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}pyridin-2-yl)carbamoyl]propanamide
OpenEye OEToolkits2.0.72,2-dimethyl-~{N}-[[6-methyl-5-[2-(1-methylpyrazol-4-yl)pyridin-4-yl]oxy-pyridin-2-yl]carbamoyl]propanamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Cn1cc(cn1)c1nccc(Oc2ccc(NC(=O)NC(=O)C(C)(C)C)nc2C)c1
InChIInChI1.03InChI=1S/C21H24N6O3/c1-13-17(6-7-18(24-13)25-20(29)26-19(28)21(2,3)4)30-15-8-9-22-16(10-15)14-11-23-27(5)12-14/h6-12H,1-5H3,(H2,24,25,26,28,29)
InChIKeyInChI1.03WYLCQKJYTVNVCY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1cc(cn1)c2cc(Oc3ccc(NC(=O)NC(=O)C(C)(C)C)nc3C)ccn2
SMILESCACTVS3.385Cn1cc(cn1)c2cc(Oc3ccc(NC(=O)NC(=O)C(C)(C)C)nc3C)ccn2
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(ccc(n1)NC(=O)NC(=O)C(C)(C)C)Oc2ccnc(c2)c3cnn(c3)C
SMILESOpenEye OEToolkits2.0.7Cc1c(ccc(n1)NC(=O)NC(=O)C(C)(C)C)Oc2ccnc(c2)c3cnn(c3)C

223532

件を2024-08-07に公開中

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