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概要配置情報関連するPDBエントリー

0S3

概要
表記:5-(3,3-dimethylbut-1-yn-1-yl)-3-{2,2-dimethyl-1-[(trans-4-methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-carboxylic acid
組成式:C21 H30 N2 O3 S
電荷:0
化学式量:390.54 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-(3,3-dimethylbut-1-yn-1-yl)-3-{2,2-dimethyl-1-[(trans-4-methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-carboxylic acid
OpenEye OEToolkits1.7.63-[dimethylamino-(4-methylcyclohexyl)carbonyl-amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

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(N(N(C)C)c1cc(C#CC(C)(C)C)sc1C(=O)O)C2CCC(C)CC2
InChIInChI1.03InChI=1S/C21H30N2O3S/c1-14-7-9-15(10-8-14)19(24)23(22(5)6)17-13-16(11-12-21(2,3)4)27-18(17)20(25)26/h13-15H,7-10H2,1-6H3,(H,25,26)/t14-,15-
InChIKeyInChI1.03LATMUSXHHVOIII-SHTZXODSSA-N
SMILES_CANONICALCACTVS3.370C[C@H]1CC[C@@H](CC1)C(=O)N(N(C)C)c2cc(sc2C(O)=O)C#CC(C)(C)C
SMILESCACTVS3.370C[CH]1CC[CH](CC1)C(=O)N(N(C)C)c2cc(sc2C(O)=O)C#CC(C)(C)C
SMILES_CANONICALOpenEye OEToolkits1.7.6CC1CCC(CC1)C(=O)N(c2cc(sc2C(=O)O)C#CC(C)(C)C)N(C)C
SMILESOpenEye OEToolkits1.7.6CC1CCC(CC1)C(=O)N(c2cc(sc2C(=O)O)C#CC(C)(C)C)N(C)C

224931

件を2024-09-11に公開中

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