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概要配置情報関連するPDBエントリー

4RQ

概要
表記:N-(3,5-dichlorobenzyl)-N'-(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
組成式:C16 H16 Cl2 F N5
電荷:0
化学式量:368.236 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01N-(3,5-dichlorobenzyl)-N'-(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
OpenEye OEToolkits1.9.2N-[[3,5-bis(chloranyl)phenyl]methyl]-N'-(5-fluoranyl-1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01N(CCCNCc1cc(cc(Cl)c1)Cl)c2nc3c(n2)nc(F)cc3
InChIInChI1.03InChI=1S/C16H16Cl2FN5/c17-11-6-10(7-12(18)8-11)9-20-4-1-5-21-16-22-13-2-3-14(19)23-15(13)24-16/h2-3,6-8,20H,1,4-5,9H2,(H2,21,22,23,24)
InChIKeyInChI1.03PLEWLGWDDKXXIA-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Fc1ccc2[nH]c(NCCCNCc3cc(Cl)cc(Cl)c3)nc2n1
SMILESCACTVS3.385Fc1ccc2[nH]c(NCCCNCc3cc(Cl)cc(Cl)c3)nc2n1
SMILES_CANONICALOpenEye OEToolkits1.9.2c1cc(nc2c1[nH]c(n2)NCCCNCc3cc(cc(c3)Cl)Cl)F
SMILESOpenEye OEToolkits1.9.2c1cc(nc2c1[nH]c(n2)NCCCNCc3cc(cc(c3)Cl)Cl)F

224931

件を2024-09-11に公開中

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