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概要配置情報関連するPDBエントリー

86C

概要
表記:4-[5-(2-chloro-6-fluoroanilino)-6-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-(oxetan-3-yl)thiophene-2-carboxamide
組成式:C21 H17 Cl F N5 O2 S
電荷:0
化学式量:457.908 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.014-[5-(2-chloro-6-fluoroanilino)-6-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-(oxetan-3-yl)thiophene-2-carboxamide
OpenEye OEToolkits2.0.74-[5-[(2-chloranyl-6-fluoranyl-phenyl)amino]-6-methyl-pyrazolo[3,4-b]pyridin-1-yl]-~{N}-(oxetan-3-yl)thiophene-2-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
SMILESACDLabs12.01Fc1cccc(Cl)c1Nc1cc2cnn(c3cc(sc3)C(=O)NC3COC3)c2nc1C
InChIInChI1.03InChI=1S/C21H17ClFN5O2S/c1-11-17(27-19-15(22)3-2-4-16(19)23)5-12-7-24-28(20(12)25-11)14-6-18(31-10-14)21(29)26-13-8-30-9-13/h2-7,10,13,27H,8-9H2,1H3,(H,26,29)
InChIKeyInChI1.03KDMADGZAPDHVHE-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1nc2n(ncc2cc1Nc3c(F)cccc3Cl)c4csc(c4)C(=O)NC5COC5
SMILESCACTVS3.385Cc1nc2n(ncc2cc1Nc3c(F)cccc3Cl)c4csc(c4)C(=O)NC5COC5
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(cc2cnn(c2n1)c3cc(sc3)C(=O)NC4COC4)Nc5c(cccc5Cl)F
SMILESOpenEye OEToolkits2.0.7Cc1c(cc2cnn(c2n1)c3cc(sc3)C(=O)NC4COC4)Nc5c(cccc5Cl)F

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件を2024-07-24に公開中

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