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概要配置情報関連するPDBエントリー

LIF

概要
表記:N-{4-[4-AMINO-6-(4-METHOXYPHENYL)FURO[2,3-D]PYRIMIDIN-5-YL]PHENYL}-N'-[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]UREA
別名:N-(4-{4-AMINO-6-[4-(METHYLOXY)PHENYL]FURO[2,3-D]PYRIMIDIN-5-YL}PHENYL)-N'-[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]UREA
組成式:C27 H19 F4 N5 O3
電荷:0
化学式量:537.465 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.041-{4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl}-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
OpenEye OEToolkits1.5.03-[4-[4-amino-6-(4-methoxyphenyl)furo[5,4-d]pyrimidin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04FC(F)(F)c1cc(c(F)cc1)NC(=O)Nc5ccc(c2c4c(ncnc4oc2c3ccc(OC)cc3)N)cc5
SMILES_CANONICALCACTVS3.341COc1ccc(cc1)c2oc3ncnc(N)c3c2c4ccc(NC(=O)Nc5cc(ccc5F)C(F)(F)F)cc4
SMILESCACTVS3.341COc1ccc(cc1)c2oc3ncnc(N)c3c2c4ccc(NC(=O)Nc5cc(ccc5F)C(F)(F)F)cc4
SMILES_CANONICALOpenEye OEToolkits1.5.0COc1ccc(cc1)c2c(c3c(ncnc3o2)N)c4ccc(cc4)NC(=O)Nc5cc(ccc5F)C(F)(F)F
SMILESOpenEye OEToolkits1.5.0COc1ccc(cc1)c2c(c3c(ncnc3o2)N)c4ccc(cc4)NC(=O)Nc5cc(ccc5F)C(F)(F)F
InChIInChI1.03InChI=1S/C27H19F4N5O3/c1-38-18-9-4-15(5-10-18)23-21(22-24(32)33-13-34-25(22)39-23)14-2-7-17(8-3-14)35-26(37)36-20-12-16(27(29,30)31)6-11-19(20)28/h2-13H,1H3,(H2,32,33,34)(H2,35,36,37)
InChIKeyInChI1.03FGZIONRFHVNRJB-UHFFFAOYSA-N

223790

件を2024-08-14に公開中

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