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概要配置情報関連するPDBエントリー

MP0

概要
表記:(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-N-methyl-2-(2-methylpropyl)hexanamide
組成式:C17 H34 N2 O2
電荷:0
化学式量:298.464 Da
分子種別:peptide-like

化合物名

プログラムバージョン表記
ACDLabs12.01(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-N-methyl-2-(2-methylpropyl)hexanamide
OpenEye OEToolkits1.7.0(2R,4S,5S)-5-azanyl-6-cyclohexyl-4-hydroxy-N-methyl-2-(2-methylpropyl)hexanamide

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=C(NC)C(CC(C)C)CC(O)C(N)CC1CCCCC1
SMILES_CANONICALCACTVS3.370CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@@H](N)CC1CCCCC1
SMILESCACTVS3.370CNC(=O)[CH](CC(C)C)C[CH](O)[CH](N)CC1CCCCC1
SMILES_CANONICALOpenEye OEToolkits1.7.0CC(C)C[C@H](C[C@@H]([C@H](CC1CCCCC1)N)O)C(=O)NC
SMILESOpenEye OEToolkits1.7.0CC(C)CC(CC(C(CC1CCCCC1)N)O)C(=O)NC
InChIInChI1.03InChI=1S/C17H34N2O2/c1-12(2)9-14(17(21)19-3)11-16(20)15(18)10-13-7-5-4-6-8-13/h12-16,20H,4-11,18H2,1-3H3,(H,19,21)/t14-,15+,16+/m1/s1
InChIKeyInChI1.03HLSCEMJKGWRYMU-PMPSAXMXSA-N

224931

件を2024-09-11に公開中

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