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概要配置情報関連するPDBエントリー

6KP

概要
表記:7-fluoro-4-(5-methyl-3H-imidazo[4,5-b]pyridin-6-yl)-2,4-dihydropyrazolo[4,3-b]indole
組成式:C16 H11 F N6
電荷:0
化学式量:306.297 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.017-fluoro-4-(5-methyl-3H-imidazo[4,5-b]pyridin-6-yl)-2,4-dihydropyrazolo[4,3-b]indole
OpenEye OEToolkits2.0.47-fluoranyl-4-(5-methyl-3~{H}-imidazo[4,5-b]pyridin-6-yl)-2~{H}-pyrazolo[4,3-b]indole

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01n1c(C)c(cc2c1ncn2)n4c3c(nnc3)c5cc(F)ccc45
InChIInChI1.03InChI=1S/C16H11FN6/c1-8-13(5-11-16(21-8)19-7-18-11)23-12-3-2-9(17)4-10(12)15-14(23)6-20-22-15/h2-7H,1H3,(H,20,22)(H,18,19,21)
InChIKeyInChI1.03BGVWCIRYUNODHW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1nc2[nH]cnc2cc1n3c4c[nH]nc4c5cc(F)ccc35
SMILESCACTVS3.385Cc1nc2[nH]cnc2cc1n3c4c[nH]nc4c5cc(F)ccc35
SMILES_CANONICALOpenEye OEToolkits2.0.4Cc1c(cc2c(n1)[nH]cn2)n3c4ccc(cc4c5c3c[nH]n5)F
SMILESOpenEye OEToolkits2.0.4Cc1c(cc2c(n1)[nH]cn2)n3c4ccc(cc4c5c3c[nH]n5)F

222415

件を2024-07-10に公開中

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