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概要配置情報関連するPDBエントリー

GES

概要
表記:3-tert-butyl-N-[(2S)-1-(2-cyano-1,2-dimethylhydrazinyl)-4-methyl-1-oxopentan-2-yl]-1-methyl-1H-pyrazole-5-carboxamide (non-preferred name)
組成式:C18 H30 N6 O2
電荷:0
化学式量:362.47 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-tert-butyl-N-[(2S)-1-(2-cyano-1,2-dimethylhydrazinyl)-4-methyl-1-oxopentan-2-yl]-1-methyl-1H-pyrazole-5-carboxamide (non-preferred name)
OpenEye OEToolkits2.0.65-~{tert}-butyl-~{N}-[(2~{S})-1-[[cyano(methyl)amino]-methyl-amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-2-methyl-pyrazole-3-carboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01C(NC(c1cc(C(C)(C)C)nn1C)=O)(CC(C)C)C(N(N(C)C#N)C)=O
InChIInChI1.03InChI=1S/C18H30N6O2/c1-12(2)9-13(17(26)24(8)22(6)11-19)20-16(25)14-10-15(18(3,4)5)21-23(14)7/h10,12-13H,9H2,1-8H3,(H,20,25)/t13-/m0/s1
InChIKeyInChI1.03BTSJGBRRCQOXFA-ZDUSSCGKSA-N
SMILES_CANONICALCACTVS3.385CC(C)C[C@H](NC(=O)c1cc(nn1C)C(C)(C)C)C(=O)N(C)N(C)C#N
SMILESCACTVS3.385CC(C)C[CH](NC(=O)c1cc(nn1C)C(C)(C)C)C(=O)N(C)N(C)C#N
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(C)C[C@@H](C(=O)N(C)N(C)C#N)NC(=O)c1cc(nn1C)C(C)(C)C
SMILESOpenEye OEToolkits2.0.6CC(C)CC(C(=O)N(C)N(C)C#N)NC(=O)c1cc(nn1C)C(C)(C)C

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件を2024-07-17に公開中

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