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概要配置情報関連するPDBエントリー

I0I

概要
表記:3-[(R)-[(2E,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)-1,3-diazinan-1-yl](phenyl)methyl]-N-[(1S)-1-phenylethyl]benzamide
組成式:C30 H34 N4 O2
電荷:0
化学式量:482.617 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-[(R)-[(2E,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)-1,3-diazinan-1-yl](phenyl)methyl]-N-[(1S)-1-phenylethyl]benzamide
OpenEye OEToolkits2.0.73-[(~{R})-[(4~{S})-2-azanylidene-4-methyl-6-oxidanylidene-4-propan-2-yl-1,3-diazinan-1-yl]-phenyl-methyl]-~{N}-[(1~{S})-1-phenylethyl]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
SMILESACDLabs12.01CC(NC(=O)c1cc(ccc1)C(c1ccccc1)N1C(=N)NC(C)(CC1=O)C(C)C)c1ccccc1
InChIInChI1.03InChI=1S/C30H34N4O2/c1-20(2)30(4)19-26(35)34(29(31)33-30)27(23-14-9-6-10-15-23)24-16-11-17-25(18-24)28(36)32-21(3)22-12-7-5-8-13-22/h5-18,20-21,27H,19H2,1-4H3,(H2,31,33)(H,32,36)/t21-,27+,30-/m0/s1
InChIKeyInChI1.03GYWZRASVOLJLOW-HAALKUMUSA-N
SMILES_CANONICALCACTVS3.385CC(C)[C@]1(C)CC(=O)N([C@H](c2ccccc2)c3cccc(c3)C(=O)N[C@@H](C)c4ccccc4)C(=N)N1
SMILESCACTVS3.385CC(C)[C]1(C)CC(=O)N([CH](c2ccccc2)c3cccc(c3)C(=O)N[CH](C)c4ccccc4)C(=N)N1
SMILES_CANONICALOpenEye OEToolkits2.0.7[H]/N=C/1\N[C@](CC(=O)N1[C@H](c2ccccc2)c3cccc(c3)C(=O)N[C@@H](C)c4ccccc4)(C)C(C)C
SMILESOpenEye OEToolkits2.0.7CC(C)C1(CC(=O)N(C(=N)N1)C(c2ccccc2)c3cccc(c3)C(=O)NC(C)c4ccccc4)C

226707

件を2024-10-30に公開中

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