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概要配置情報関連するPDBエントリー

P0G

概要
表記:8-[(1R)-2-{[1,1-dimethyl-2-(2-methylphenyl)ethyl]amino}-1-hydroxyethyl]-5-hydroxy-2H-1,4-benzoxazin-3(4H)-one
組成式:C21 H26 N2 O4
電荷:0
化学式量:370.442 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.015-hydroxy-8-[(1R)-1-hydroxy-2-{[2-methyl-1-(2-methylphenyl)propan-2-yl]amino}ethyl]-2H-1,4-benzoxazin-3(4H)-one
OpenEye OEToolkits1.7.05-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-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
SMILESACDLabs12.01O=C1Nc2c(O)ccc(c2OC1)C(O)CNC(C)(C)Cc3ccccc3C
SMILES_CANONICALCACTVS3.370Cc1ccccc1CC(C)(C)NC[C@H](O)c2ccc(O)c3NC(=O)COc23
SMILESCACTVS3.370Cc1ccccc1CC(C)(C)NC[CH](O)c2ccc(O)c3NC(=O)COc23
SMILES_CANONICALOpenEye OEToolkits1.7.0Cc1ccccc1CC(C)(C)NC[C@@H](c2ccc(c3c2OCC(=O)N3)O)O
SMILESOpenEye OEToolkits1.7.0Cc1ccccc1CC(C)(C)NCC(c2ccc(c3c2OCC(=O)N3)O)O
InChIInChI1.03InChI=1S/C21H26N2O4/c1-13-6-4-5-7-14(13)10-21(2,3)22-11-17(25)15-8-9-16(24)19-20(15)27-12-18(26)23-19/h4-9,17,22,24-25H,10-12H2,1-3H3,(H,23,26)/t17-/m0/s1
InChIKeyInChI1.03NWQXBEWHTDRJIP-KRWDZBQOSA-N

223532

件を2024-08-07に公開中

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