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概要配置情報関連するPDBエントリー

ZK9

概要
表記:[3-AMINOMETHYLPHENYL-OXY-]-[BENZAMIDIN-3-YLOXY]-3,5-DIFLUORO-4-METHYL-PYRIDINE
別名:ZK-806299
組成式:C20 H20 F2 N4 O2
電荷:2
化学式量:386.395 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04{amino[3-({6-[3-(ammoniomethyl)phenoxy]-3,5-difluoro-4-methylpyridin-2-yl}oxy)phenyl]methylidene}ammonium
OpenEye OEToolkits1.5.0[3-[6-[3-(amino-azaniumylidene-methyl)phenoxy]-3,5-difluoro-4-methyl-pyridin-2-yl]oxyphenyl]methylazanium

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04Fc3c(Oc1cc(C(=[NH2+])\N)ccc1)nc(Oc2cccc(c2)C[NH3+])c(F)c3C
SMILES_CANONICALCACTVS3.341Cc1c(F)c(Oc2cccc(C[NH3+])c2)nc(Oc3cccc(c3)C(N)=[NH2+])c1F
SMILESCACTVS3.341Cc1c(F)c(Oc2cccc(C[NH3+])c2)nc(Oc3cccc(c3)C(N)=[NH2+])c1F
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1c(c(nc(c1F)Oc2cccc(c2)C(=[NH2+])N)Oc3cccc(c3)C[NH3+])F
SMILESOpenEye OEToolkits1.5.0Cc1c(c(nc(c1F)Oc2cccc(c2)C(=[NH2+])N)Oc3cccc(c3)C[NH3+])F
InChIInChI1.03InChI=1S/C20H18F2N4O2/c1-11-16(21)19(27-14-6-2-4-12(8-14)10-23)26-20(17(11)22)28-15-7-3-5-13(9-15)18(24)25/h2-9H,10,23H2,1H3,(H3,24,25)/p+2
InChIKeyInChI1.03GJHKKJHVSXUANP-UHFFFAOYSA-P

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件を2024-07-17に公開中

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