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概要配置情報関連するPDBエントリー

76S

概要
表記:5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide
別名:4'-fluoro-4,5-dihydroxy-N-{2-[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]ethyl}[1,1'-biphenyl]-3-carboxamide
組成式:C22 H18 F N5 O3
電荷:0
化学式量:419.408 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-{2-[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]ethyl}[1,1'-biphenyl]-3-carboxamide
OpenEye OEToolkits2.0.65-(4-fluorophenyl)-2,3-bis(oxidanyl)-~{N}-[2-(5-pyridin-4-yl-4~{H}-1,2,4-triazol-3-yl)ethyl]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
SMILESACDLabs12.01c3c(C(NCCc2nc(c1ccncc1)nn2)=O)c(O)c(O)cc3c4ccc(cc4)F
InChIInChI1.03InChI=1S/C22H18FN5O3/c23-16-3-1-13(2-4-16)15-11-17(20(30)18(29)12-15)22(31)25-10-7-19-26-21(28-27-19)14-5-8-24-9-6-14/h1-6,8-9,11-12,29-30H,7,10H2,(H,25,31)(H,26,27,28)
InChIKeyInChI1.03OLQVMQHZBKHZRY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Oc1cc(cc(c1O)C(=O)NCCc2[nH]c(nn2)c3ccncc3)c4ccc(F)cc4
SMILESCACTVS3.385Oc1cc(cc(c1O)C(=O)NCCc2[nH]c(nn2)c3ccncc3)c4ccc(F)cc4
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCc3[nH]c(nn3)c4ccncc4)F
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCc3[nH]c(nn3)c4ccncc4)F

223790

件を2024-08-14に公開中

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