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概要配置情報関連するPDBエントリー

ZPL

概要
表記:N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
組成式:C17 H22 N4 O2 S2
電荷:0
化学式量:378.512 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-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
OpenEye OEToolkits2.0.7~{N}-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-thiophen-2-ylcarbonyl-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
SMILESACDLabs12.01O=C(c1cccs1)N1CCN(CC1)C(=O)NCCc1nc(C)c(C)s1
InChIInChI1.06InChI=1S/C17H22N4O2S2/c1-12-13(2)25-15(19-12)5-6-18-17(23)21-9-7-20(8-10-21)16(22)14-4-3-11-24-14/h3-4,11H,5-10H2,1-2H3,(H,18,23)
InChIKeyInChI1.06CIRZRFXLJYMKSE-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1sc(CCNC(=O)N2CCN(CC2)C(=O)c3sccc3)nc1C
SMILESCACTVS3.385Cc1sc(CCNC(=O)N2CCN(CC2)C(=O)c3sccc3)nc1C
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(sc(n1)CCNC(=O)N2CCN(CC2)C(=O)c3cccs3)C
SMILESOpenEye OEToolkits2.0.7Cc1c(sc(n1)CCNC(=O)N2CCN(CC2)C(=O)c3cccs3)C

221716

件を2024-06-26に公開中

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