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概要配置情報関連するPDBエントリー

A1ATS

概要
表記:N-(2,5-difluoro-4-{[(1s,3S)-3-(1-methyl-1H-pyrazol-3-yl)cyclobutyl][(8R)-pyrazolo[1,5-a]pyrazin-4-yl]amino}phenyl)-2-(5-fluoropyridin-2-yl)-3-oxo-2,3-dihydropyridazine-4-carboxamide
組成式:C30 H23 F3 N10 O2
電荷:0
化学式量:612.565 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01N-(2,5-difluoro-4-{[(1s,3S)-3-(1-methyl-1H-pyrazol-3-yl)cyclobutyl][(8R)-pyrazolo[1,5-a]pyrazin-4-yl]amino}phenyl)-2-(5-fluoropyridin-2-yl)-3-oxo-2,3-dihydropyridazine-4-carboxamide
OpenEye OEToolkits2.0.7~{N}-[2,5-bis(fluoranyl)-4-[[3-(1-methylpyrazol-3-yl)cyclobutyl]-pyrazolo[1,5-a]pyrazin-4-yl-amino]phenyl]-2-(5-fluoranylpyridin-2-yl)-3-oxidanylidene-pyridazine-4-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
SMILESACDLabs12.01Cn1ccc(n1)C1CC(C1)N(c1nccn2nccc21)c1cc(F)c(cc1F)NC(=O)C1=CC=NN(c2ncc(F)cc2)C1=O
InChIInChI1.06InChI=1S/C30H23F3N10O2/c1-40-10-6-23(39-40)17-12-19(13-17)42(28-25-5-8-36-41(25)11-9-34-28)26-15-21(32)24(14-22(26)33)38-29(44)20-4-7-37-43(30(20)45)27-3-2-18(31)16-35-27/h2-11,14-17,19H,12-13H2,1H3,(H,38,44)/t17-,19?
InChIKeyInChI1.06JZBISQRYUUZSEV-VYOWRKJJSA-N
SMILES_CANONICALCACTVS3.385Cn1ccc(n1)[C@@H]2C[C@H](C2)N(c3cc(F)c(NC(=O)C4=CC=NN(C4=O)c5ccc(F)cn5)cc3F)c6nccn7nccc67
SMILESCACTVS3.385Cn1ccc(n1)[CH]2C[CH](C2)N(c3cc(F)c(NC(=O)C4=CC=NN(C4=O)c5ccc(F)cn5)cc3F)c6nccn7nccc67
SMILES_CANONICALOpenEye OEToolkits2.0.7Cn1ccc(n1)C2CC(C2)N(c3cc(c(cc3F)NC(=O)C4=CC=NN(C4=O)c5ccc(cn5)F)F)c6c7ccnn7ccn6
SMILESOpenEye OEToolkits2.0.7Cn1ccc(n1)C2CC(C2)N(c3cc(c(cc3F)NC(=O)C4=CC=NN(C4=O)c5ccc(cn5)F)F)c6c7ccnn7ccn6

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件を2024-11-06に公開中

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