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概要配置情報関連するPDBエントリー

P37

概要
表記:N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide
組成式:C24 H21 F2 N5 O2
電荷:0
化学式量:449.453 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide
OpenEye OEToolkits1.5.0N-cyclopropyl-3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxo-pyrazolo[5,4-b]pyridin-4-yl]amino]-4-methyl-benzamide

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=C(NC1CC1)c2cc(c(cc2)C)NC=4c3cnn(c3N(C(=O)C=4)C)c5ccc(F)cc5F
SMILES_CANONICALCACTVS3.341CN1C(=O)C=C(Nc2cc(ccc2C)C(=O)NC3CC3)c4cnn(c5ccc(F)cc5F)c14
SMILESCACTVS3.341CN1C(=O)C=C(Nc2cc(ccc2C)C(=O)NC3CC3)c4cnn(c5ccc(F)cc5F)c14
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1ccc(cc1NC2=CC(=O)N(c3c2cnn3c4ccc(cc4F)F)C)C(=O)NC5CC5
SMILESOpenEye OEToolkits1.5.0Cc1ccc(cc1NC2=CC(=O)N(c3c2cnn3c4ccc(cc4F)F)C)C(=O)NC5CC5
InChIInChI1.03InChI=1S/C24H21F2N5O2/c1-13-3-4-14(23(33)28-16-6-7-16)9-19(13)29-20-11-22(32)30(2)24-17(20)12-27-31(24)21-8-5-15(25)10-18(21)26/h3-5,8-12,16,29H,6-7H2,1-2H3,(H,28,33)
InChIKeyInChI1.03WMEYCLAVMZKZCS-UHFFFAOYSA-N

222415

件を2024-07-10に公開中

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