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概要配置情報関連するPDBエントリー

6CB

概要
表記:3-amino-N-(2'-amino-6'-methyl[4,4'-bipyridin]-3-yl)-6-(2-fluorophenyl)pyridine-2-carboxamide
組成式:C23 H19 F N6 O
電荷:0
化学式量:414.435 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-amino-N-(2'-amino-6'-methyl[4,4'-bipyridin]-3-yl)-6-(2-fluorophenyl)pyridine-2-carboxamide
OpenEye OEToolkits2.0.43-azanyl-~{N}-[4-(2-azanyl-6-methyl-pyridin-4-yl)pyridin-3-yl]-6-(2-fluorophenyl)pyridine-2-carboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c4(cc(c3c(NC(=O)c1c(ccc(n1)c2ccccc2F)N)cncc3)cc(N)n4)C
InChIInChI1.03InChI=1S/C23H19FN6O/c1-13-10-14(11-21(26)28-13)15-8-9-27-12-20(15)30-23(31)22-18(25)6-7-19(29-22)16-4-2-3-5-17(16)24/h2-12H,25H2,1H3,(H2,26,28)(H,30,31)
InChIKeyInChI1.03KZHXQFLEOUMPQC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1cc(cc(N)n1)c2ccncc2NC(=O)c3nc(ccc3N)c4ccccc4F
SMILESCACTVS3.385Cc1cc(cc(N)n1)c2ccncc2NC(=O)c3nc(ccc3N)c4ccccc4F
SMILES_CANONICALOpenEye OEToolkits2.0.4Cc1cc(cc(n1)N)c2ccncc2NC(=O)c3c(ccc(n3)c4ccccc4F)N
SMILESOpenEye OEToolkits2.0.4Cc1cc(cc(n1)N)c2ccncc2NC(=O)c3c(ccc(n3)c4ccccc4F)N

227344

件を2024-11-13に公開中

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