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概要配置情報関連するPDBエントリー

V5J

概要
表記:3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(7-methyl-8-oxo-7,8-dihydropyrido[2,3-d]pyridazin-3-yl)phenyl]benzamide
組成式:C26 H22 F N5 O2
電荷:0
化学式量:455.484 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.013-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(7-methyl-8-oxo-7,8-dihydropyrido[2,3-d]pyridazin-3-yl)phenyl]benzamide
OpenEye OEToolkits2.0.73-(2-cyanopropan-2-yl)-~{N}-[2-fluoranyl-4-methyl-5-(7-methyl-8-oxidanylidene-pyrido[2,3-d]pyridazin-3-yl)phenyl]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
SMILESACDLabs12.01c2(F)c(NC(c1cccc(c1)C(C)(C)C#N)=O)cc(c(C)c2)c3cnc4c(c3)C=NN(C4=O)C
InChIInChI1.03InChI=1S/C26H22FN5O2/c1-15-8-21(27)22(31-24(33)16-6-5-7-19(10-16)26(2,3)14-28)11-20(15)17-9-18-13-30-32(4)25(34)23(18)29-12-17/h5-13H,1-4H3,(H,31,33)
InChIKeyInChI1.03SXCTZLXYGLXXRY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1N=Cc2cc(cnc2C1=O)c3cc(NC(=O)c4cccc(c4)C(C)(C)C#N)c(F)cc3C
SMILESCACTVS3.385CN1N=Cc2cc(cnc2C1=O)c3cc(NC(=O)c4cccc(c4)C(C)(C)C#N)c(F)cc3C
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(c(cc1c2cc3c(nc2)C(=O)N(N=C3)C)NC(=O)c4cccc(c4)C(C)(C)C#N)F
SMILESOpenEye OEToolkits2.0.7Cc1cc(c(cc1c2cc3c(nc2)C(=O)N(N=C3)C)NC(=O)c4cccc(c4)C(C)(C)C#N)F

224931

件を2024-09-11に公開中

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