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概要配置情報関連するPDBエントリー

ZJW

概要
表記:N-[2-(3-ethyl-4H-1,2,4-triazol-4-yl)ethyl]-4-(5-methylthiophene-2-carbonyl)piperazine-1-carboxamide
組成式:C17 H24 N6 O2 S
電荷:0
化学式量:376.476 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01N-[2-(3-ethyl-4H-1,2,4-triazol-4-yl)ethyl]-4-(5-methylthiophene-2-carbonyl)piperazine-1-carboxamide
OpenEye OEToolkits2.0.7~{N}-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(5-methylthiophen-2-yl)carbonyl-piperazine-1-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
SMILESACDLabs12.01Cc1ccc(s1)C(=O)N1CCN(CC1)C(=O)NCCn1cnnc1CC
InChIInChI1.06InChI=1S/C17H24N6O2S/c1-3-15-20-19-12-23(15)7-6-18-17(25)22-10-8-21(9-11-22)16(24)14-5-4-13(2)26-14/h4-5,12H,3,6-11H2,1-2H3,(H,18,25)
InChIKeyInChI1.06NDWRURYPGARNEW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCc1nncn1CCNC(=O)N2CCN(CC2)C(=O)c3sc(C)cc3
SMILESCACTVS3.385CCc1nncn1CCNC(=O)N2CCN(CC2)C(=O)c3sc(C)cc3
SMILES_CANONICALOpenEye OEToolkits2.0.7CCc1nncn1CCNC(=O)N2CCN(CC2)C(=O)c3ccc(s3)C
SMILESOpenEye OEToolkits2.0.7CCc1nncn1CCNC(=O)N2CCN(CC2)C(=O)c3ccc(s3)C

223532

件を2024-08-07に公開中

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