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概要配置情報関連するPDBエントリー

5EA

概要
表記:5-{3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]PHENYL}-N-(2-MORPHOLIN-4-YLETHYL)-1,3,4-OXADIAZOL-2-AMINE
組成式:C20 H19 F3 I N5 O2
電荷:0
化学式量:545.297 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.045-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine
OpenEye OEToolkits1.5.05-[3,4-difluoro-2-[(2-fluoro-4-iodo-phenyl)amino]phenyl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-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
SMILESACDLabs10.04Ic1ccc(c(F)c1)Nc2c(F)c(F)ccc2c3nnc(o3)NCCN4CCOCC4
SMILES_CANONICALCACTVS3.341Fc1ccc(c(Nc2ccc(I)cc2F)c1F)c3oc(NCCN4CCOCC4)nn3
SMILESCACTVS3.341Fc1ccc(c(Nc2ccc(I)cc2F)c1F)c3oc(NCCN4CCOCC4)nn3
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)c3nnc(o3)NCCN4CCOCC4
SMILESOpenEye OEToolkits1.5.0c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)c3nnc(o3)NCCN4CCOCC4
InChIInChI1.03InChI=1S/C20H19F3IN5O2/c21-14-3-2-13(18(17(14)23)26-16-4-1-12(24)11-15(16)22)19-27-28-20(31-19)25-5-6-29-7-9-30-10-8-29/h1-4,11,26H,5-10H2,(H,25,28)
InChIKeyInChI1.03LZZYEMSEMRUPIM-UHFFFAOYSA-N

222415

件を2024-07-10に公開中

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