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概要配置情報関連するPDBエントリー

59K

概要
表記:4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
組成式:C15 H15 F3 N6 S2
電荷:0
化学式量:400.445 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.014-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
OpenEye OEToolkits1.9.24-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c12ncnc(c1cc(CC(F)(F)F)s2)N3CCN(CC3)c4nnc(s4)C
InChIInChI1.03InChI=1S/C15H15F3N6S2/c1-9-21-22-14(25-9)24-4-2-23(3-5-24)12-11-6-10(7-15(16,17)18)26-13(11)20-8-19-12/h6,8H,2-5,7H2,1H3
InChIKeyInChI1.03WDNNGANTDITWSR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34
SMILESCACTVS3.385Cc1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34
SMILES_CANONICALOpenEye OEToolkits1.9.2Cc1nnc(s1)N2CCN(CC2)c3c4cc(sc4ncn3)CC(F)(F)F
SMILESOpenEye OEToolkits1.9.2Cc1nnc(s1)N2CCN(CC2)c3c4cc(sc4ncn3)CC(F)(F)F

224931

件を2024-09-11に公開中

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