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概要配置情報関連するPDBエントリー

YSK

概要
表記:3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-7-[(1~{S})-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1~{H}-indole-2-carboxylic acid
組成式:C22 H20 F N3 O5 S
電荷:0
化学式量:457.475 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.73-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-7-[(1~{S})-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1~{H}-indole-2-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
InChIInChI1.06InChI=1S/C22H20FN3O5S/c1-11(21-24-12(2)31-26-21)15-5-4-6-16-18(20(22(27)28)25-19(15)16)13-7-8-14(17(23)9-13)10-32(3,29)30/h4-9,11,25H,10H2,1-3H3,(H,27,28)/t11-/m0/s1
InChIKeyInChI1.06KIPYOJMZYNOVAG-NSHDSACASA-N
SMILES_CANONICALCACTVS3.385C[C@H](c1noc(C)n1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4
SMILESCACTVS3.385C[CH](c1noc(C)n1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1nc(no1)[C@@H](C)c2cccc3c2[nH]c(c3c4ccc(c(c4)F)CS(=O)(=O)C)C(=O)O
SMILESOpenEye OEToolkits2.0.7Cc1nc(no1)C(C)c2cccc3c2[nH]c(c3c4ccc(c(c4)F)CS(=O)(=O)C)C(=O)O

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件を2024-09-11に公開中

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