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概要配置情報関連するPDBエントリー

GFJ

概要
表記:4-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-4-(4H-1,2,4-triazol-3-yl)-1H-benzimidazol-6-yl]-3-fluoropyridin-2-amine
組成式:C24 H15 F3 N8
電荷:0
化学式量:472.425 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.014-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-4-(4H-1,2,4-triazol-3-yl)-1H-benzimidazol-6-yl]-3-fluoropyridin-2-amine
OpenEye OEToolkits2.0.64-[3-[5,8-bis(fluoranyl)quinolin-4-yl]-2-methyl-7-(4~{H}-1,2,4-triazol-3-yl)benzimidazol-5-yl]-3-fluoranyl-pyridin-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
SMILESACDLabs12.01n3c5c(n(c1c2c(ncc1)c(ccc2F)F)c3C)cc(c4c(c(N)ncc4)F)cc5c6nncn6
InChIInChI1.03InChI=1S/C24H15F3N8/c1-11-33-21-14(24-31-10-32-34-24)8-12(13-4-6-30-23(28)20(13)27)9-18(21)35(11)17-5-7-29-22-16(26)3-2-15(25)19(17)22/h2-10H,1H3,(H2,28,30)(H,31,32,34)
InChIKeyInChI1.03SBVBUGSOYHJGGD-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1nc2c(cc(cc2c3[nH]cnn3)c4ccnc(N)c4F)n1c5ccnc6c(F)ccc(F)c56
SMILESCACTVS3.385Cc1nc2c(cc(cc2c3[nH]cnn3)c4ccnc(N)c4F)n1c5ccnc6c(F)ccc(F)c56
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1nc2c(cc(cc2n1c3ccnc4c3c(ccc4F)F)c5ccnc(c5F)N)c6[nH]cnn6
SMILESOpenEye OEToolkits2.0.6Cc1nc2c(cc(cc2n1c3ccnc4c3c(ccc4F)F)c5ccnc(c5F)N)c6[nH]cnn6

222415

件を2024-07-10に公開中

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