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概要配置情報関連するPDBエントリー

6CD

概要
表記:2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one
組成式:C20 H23 N5 O2
電荷:0
化学式量:365.429 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.012-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one
OpenEye OEToolkits2.0.42-(~{tert}-butylamino)-3-methyl-8-[(6~{R})-6-methyl-4-oxidanylidene-5,6-dihydro-1~{H}-pyrrolo[2,3-c]pyrrol-2-yl]quinazolin-4-one

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01CC1c4c(C(N1)=O)cc(c2cccc3C(=O)N(C)C(=Nc23)NC(C)(C)C)n4
InChIInChI1.03InChI=1S/C20H23N5O2/c1-10-15-13(17(26)21-10)9-14(22-15)11-7-6-8-12-16(11)23-19(24-20(2,3)4)25(5)18(12)27/h6-10,22H,1-5H3,(H,21,26)(H,23,24)/t10-/m1/s1
InChIKeyInChI1.03HLPARXMUJBJYFM-SNVBAGLBSA-N
SMILES_CANONICALCACTVS3.385C[C@H]1NC(=O)c2cc([nH]c12)c3cccc4C(=O)N(C)C(=Nc34)NC(C)(C)C
SMILESCACTVS3.385C[CH]1NC(=O)c2cc([nH]c12)c3cccc4C(=O)N(C)C(=Nc34)NC(C)(C)C
SMILES_CANONICALOpenEye OEToolkits2.0.4C[C@@H]1c2c(cc([nH]2)c3cccc4c3N=C(N(C4=O)C)NC(C)(C)C)C(=O)N1
SMILESOpenEye OEToolkits2.0.4CC1c2c(cc([nH]2)c3cccc4c3N=C(N(C4=O)C)NC(C)(C)C)C(=O)N1

224931

件を2024-09-11に公開中

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