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概要配置情報関連するPDBエントリー

59Q

概要
表記:4-{4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
別名:MI-319
組成式:C15 H13 F5 N6 S2
電荷:0
化学式量:436.426 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-(difluoromethyl)-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-[bis(fluoranyl)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(F)F
InChIInChI1.03InChI=1S/C15H13F5N6S2/c16-10(17)13-23-24-14(28-13)26-3-1-25(2-4-26)11-9-5-8(6-15(18,19)20)27-12(9)22-7-21-11/h5,7,10H,1-4,6H2
InChIKeyInChI1.03BWDQNSFITDYIRC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385FC(F)c1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34
SMILESCACTVS3.385FC(F)c1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34
SMILES_CANONICALOpenEye OEToolkits1.9.2c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)C(F)F)CC(F)(F)F
SMILESOpenEye OEToolkits1.9.2c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)C(F)F)CC(F)(F)F

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件を2024-07-17に公開中

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