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概要配置情報関連するPDBエントリー

59M

概要
表記:4-{4-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
組成式:C15 H14 F4 N6 S2
電荷:0
化学式量:418.435 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-(fluoromethyl)-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-(fluoranylmethyl)-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
SMILESACDLabs12.01c14c(c(ncn1)N2CCN(CC2)c3sc(nn3)CF)cc(CC(F)(F)F)s4
InChIInChI1.03InChI=1S/C15H14F4N6S2/c16-7-11-22-23-14(27-11)25-3-1-24(2-4-25)12-10-5-9(6-15(17,18)19)26-13(10)21-8-20-12/h5,8H,1-4,6-7H2
InChIKeyInChI1.03CUBGJWXDIQEMAV-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385FCc1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34
SMILESCACTVS3.385FCc1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34
SMILES_CANONICALOpenEye OEToolkits1.9.2c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)CF)CC(F)(F)F
SMILESOpenEye OEToolkits1.9.2c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)CF)CC(F)(F)F

223790

件を2024-08-14に公開中

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