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概要配置情報関連するPDBエントリー

H7A

概要
表記:4-{[(4R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-4-yl]sulfamoyl}-2,5-dimethylfuran-3-carboxylic acid
組成式:C16 H16 F N O6 S
電荷:0
化学式量:369.365 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-{[(4R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-4-yl]sulfamoyl}-2,5-dimethylfuran-3-carboxylic acid
OpenEye OEToolkits2.0.64-[[(4~{R})-6-fluoranyl-3,4-dihydro-2~{H}-chromen-4-yl]sulfamoyl]-2,5-dimethyl-furan-3-carboxylic acid

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01C2CC(c1c(ccc(c1)F)O2)NS(c3c(c(C)oc3C)C(O)=O)(=O)=O
InChIInChI1.03InChI=1S/C16H16FNO6S/c1-8-14(16(19)20)15(9(2)24-8)25(21,22)18-12-5-6-23-13-4-3-10(17)7-11(12)13/h3-4,7,12,18H,5-6H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyInChI1.03YXLDXDUEWBKCKU-GFCCVEGCSA-N
SMILES_CANONICALCACTVS3.385Cc1oc(C)c(c1C(O)=O)[S](=O)(=O)N[C@@H]2CCOc3ccc(F)cc23
SMILESCACTVS3.385Cc1oc(C)c(c1C(O)=O)[S](=O)(=O)N[CH]2CCOc3ccc(F)cc23
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1c(c(c(o1)C)S(=O)(=O)N[C@@H]2CCOc3c2cc(cc3)F)C(=O)O
SMILESOpenEye OEToolkits2.0.6Cc1c(c(c(o1)C)S(=O)(=O)NC2CCOc3c2cc(cc3)F)C(=O)O

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件を2024-07-17に公開中

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