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概要配置情報関連するPDBエントリー

M9Y

概要
表記:3-(2-{1-[2-(piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine
組成式:C33 H42 F3 N5 S
電荷:0
化学式量:597.78 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.013-(2-{1-[2-(piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine
OpenEye OEToolkits2.0.73-[2-[1-(2-piperidin-4-ylethyl)indol-5-yl]-5-(1-pyrrolidin-1-ylcyclohexyl)-1,3-thiazol-4-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]prop-2-yn-1-amine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01FC(F)(F)CNCC#Cc1c(sc(n1)c3cc2ccn(c2cc3)CCC4CCNCC4)C5(CCCCC5)N6CCCC6
InChIInChI1.03InChI=1S/C33H42F3N5S/c34-33(35,36)24-38-16-6-7-28-30(32(14-2-1-3-15-32)41-19-4-5-20-41)42-31(39-28)27-8-9-29-26(23-27)13-22-40(29)21-12-25-10-17-37-18-11-25/h8-9,13,22-23,25,37-38H,1-5,10-12,14-21,24H2
InChIKeyInChI1.03RQISOXZUFXHDIM-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)CNCC#Cc1nc(sc1C2(CCCCC2)N3CCCC3)c4ccc5n(CCC6CCNCC6)ccc5c4
SMILESCACTVS3.385FC(F)(F)CNCC#Cc1nc(sc1C2(CCCCC2)N3CCCC3)c4ccc5n(CCC6CCNCC6)ccc5c4
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc2c(ccn2CCC3CCNCC3)cc1c4nc(c(s4)C5(CCCCC5)N6CCCC6)C#CCNCC(F)(F)F
SMILESOpenEye OEToolkits2.0.7c1cc2c(ccn2CCC3CCNCC3)cc1c4nc(c(s4)C5(CCCCC5)N6CCCC6)C#CCNCC(F)(F)F

221716

件を2024-06-26に公開中

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