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概要配置情報関連するPDBエントリー

2V2

概要
表記:1-{5-[3-(7-tert-butyl-4-oxoquinazolin-3(4H)-yl)-2-methylphenyl]-1-methyl-2-oxo-1,2-dihydropyridin-3-yl}-3-methylurea
組成式:C27 H29 N5 O3
電荷:0
化学式量:471.551 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.011-{5-[3-(7-tert-butyl-4-oxoquinazolin-3(4H)-yl)-2-methylphenyl]-1-methyl-2-oxo-1,2-dihydropyridin-3-yl}-3-methylurea
OpenEye OEToolkits1.7.61-[5-[3-(7-tert-butyl-4-oxidanylidene-quinazolin-3-yl)-2-methyl-phenyl]-1-methyl-2-oxidanylidene-pyridin-3-yl]-3-methyl-urea

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01O=C1C(NC(=O)NC)=CC(=CN1C)c4cccc(N3C=Nc2cc(ccc2C3=O)C(C)(C)C)c4C
InChIInChI1.03InChI=1S/C27H29N5O3/c1-16-19(17-12-22(30-26(35)28-5)25(34)31(6)14-17)8-7-9-23(16)32-15-29-21-13-18(27(2,3)4)10-11-20(21)24(32)33/h7-15H,1-6H3,(H2,28,30,35)
InChIKeyInChI1.03MCCQXDYJMDEUOT-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CNC(=O)NC1=CC(=CN(C)C1=O)c2cccc(N3C=Nc4cc(ccc4C3=O)C(C)(C)C)c2C
SMILESCACTVS3.385CNC(=O)NC1=CC(=CN(C)C1=O)c2cccc(N3C=Nc4cc(ccc4C3=O)C(C)(C)C)c2C
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1c(cccc1N2C=Nc3cc(ccc3C2=O)C(C)(C)C)C4=CN(C(=O)C(=C4)NC(=O)NC)C
SMILESOpenEye OEToolkits1.7.6Cc1c(cccc1N2C=Nc3cc(ccc3C2=O)C(C)(C)C)C4=CN(C(=O)C(=C4)NC(=O)NC)C

222036

件を2024-07-03に公開中

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