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概要配置情報関連するPDBエントリー

766

概要
表記:5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[3,2-c]pyridin-2-ylbutyl)benzamide
別名:4'-fluoro-4,5-dihydroxy-N-[4-(thieno[3,2-c]pyridin-2-yl)butyl][1,1'-biphenyl]-3-carboxamide
組成式:C24 H21 F N2 O3 S
電荷:0
化学式量:436.499 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'-fluoro-4,5-dihydroxy-N-[4-(thieno[3,2-c]pyridin-2-yl)butyl][1,1'-biphenyl]-3-carboxamide
OpenEye OEToolkits2.0.55-(4-fluorophenyl)-2,3-bis(oxidanyl)-~{N}-(4-thieno[3,2-c]pyridin-2-ylbutyl)benzamide

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(CCCCc1sc2c(c1)cncc2)C(c3c(c(cc(c3)c4ccc(cc4)F)O)O)=O
InChIInChI1.03InChI=1S/C24H21FN2O3S/c25-18-6-4-15(5-7-18)16-12-20(23(29)21(28)13-16)24(30)27-9-2-1-3-19-11-17-14-26-10-8-22(17)31-19/h4-8,10-14,28-29H,1-3,9H2,(H,27,30)
InChIKeyInChI1.03XWFQNEQLXCLGOK-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Oc1cc(cc(c1O)C(=O)NCCCCc2sc3ccncc3c2)c4ccc(F)cc4
SMILESCACTVS3.385Oc1cc(cc(c1O)C(=O)NCCCCc2sc3ccncc3c2)c4ccc(F)cc4
SMILES_CANONICALOpenEye OEToolkits2.0.5c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCc3cc4cnccc4s3)F
SMILESOpenEye OEToolkits2.0.5c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCc3cc4cnccc4s3)F

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件を2024-07-17に公開中

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