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概要配置情報関連するPDBエントリー

JGL

概要
表記:~{N}-[4-[2,4-bis(fluoranyl)phenoxy]-3-[2-(1~{H}-imidazol-5-yl)-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
組成式:C25 H20 F2 N4 O5 S
電荷:0
化学式量:526.512 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.7~{N}-[4-[2,4-bis(fluoranyl)phenoxy]-3-[2-(1~{H}-imidazol-5-yl)-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide

化合物記述子（線形表記）

種別プログラムバージョン表記
InChIInChI1.03InChI=1S/C25H20F2N4O5S/c1-3-37(33,34)30-15-5-7-21(35-22-6-4-14(26)8-19(22)27)16(9-15)18-12-31(2)25(32)17-10-23(36-24(17)18)20-11-28-13-29-20/h4-13,30H,3H2,1-2H3,(H,28,29)
InChIKeyInChI1.03BWALAYQEQUFOGH-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC[S](=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)C3=CN(C)C(=O)c4cc(oc34)c5[nH]cnc5
SMILESCACTVS3.385CC[S](=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)C3=CN(C)C(=O)c4cc(oc34)c5[nH]cnc5
SMILES_CANONICALOpenEye OEToolkits2.0.7CCS(=O)(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2oc(c3)c4cnc[nH]4)C)Oc5ccc(cc5F)F
SMILESOpenEye OEToolkits2.0.7CCS(=O)(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2oc(c3)c4cnc[nH]4)C)Oc5ccc(cc5F)F

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件を2024-07-10に公開中

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