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概要配置情報関連するPDBエントリー

6MV

概要
表記:4-[2-fluoro-3-(4-oxoquinazolin-3(4H)-yl)phenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
組成式:C30 H23 F N4 O3
電荷:0
化学式量:506.527 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-[2-fluoro-3-(4-oxoquinazolin-3(4H)-yl)phenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
OpenEye OEToolkits2.0.44-[2-fluoranyl-3-(4-oxidanylidenequinazolin-3-yl)phenyl]-7-(2-oxidanylpropan-2-yl)-9~{H}-carbazole-1-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
SMILESACDLabs12.01c6c5c1c(c(ccc1c2cccc(c2F)N4C(=O)c3c(cccc3)N=C4)C(N)=O)nc5cc(C(C)(C)O)c6
InChIInChI1.03InChI=1S/C30H23FN4O3/c1-30(2,38)16-10-11-19-23(14-16)34-27-21(28(32)36)13-12-17(25(19)27)18-7-5-9-24(26(18)31)35-15-33-22-8-4-3-6-20(22)29(35)37/h3-15,34,38H,1-2H3,(H2,32,36)
InChIKeyInChI1.03WYDRUGJOWSJDHU-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)(O)c1ccc2c([nH]c3c(ccc(c4cccc(N5C=Nc6ccccc6C5=O)c4F)c23)C(N)=O)c1
SMILESCACTVS3.385CC(C)(O)c1ccc2c([nH]c3c(ccc(c4cccc(N5C=Nc6ccccc6C5=O)c4F)c23)C(N)=O)c1
SMILES_CANONICALOpenEye OEToolkits2.0.4CC(C)(c1ccc2c(c1)[nH]c3c2c(ccc3C(=O)N)c4cccc(c4F)N5C=Nc6ccccc6C5=O)O
SMILESOpenEye OEToolkits2.0.4CC(C)(c1ccc2c(c1)[nH]c3c2c(ccc3C(=O)N)c4cccc(c4F)N5C=Nc6ccccc6C5=O)O

222415

件を2024-07-10に公開中

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