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概要配置情報関連するPDBエントリー

S5B

概要
表記:4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid
組成式:C25 H25 N3 O3
電荷:0
化学式量:415.484 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-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid
OpenEye OEToolkits1.9.24-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-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
SMILESACDLabs12.01O=C(O)c3cnc1cc(ccc1c3Nc2ccccc2C(C)(C)C)c4c(onc4C)C
InChIInChI1.03InChI=1S/C25H25N3O3/c1-14-22(15(2)31-28-14)16-10-11-17-21(12-16)26-13-18(24(29)30)23(17)27-20-9-7-6-8-19(20)25(3,4)5/h6-13H,1-5H3,(H,26,27)(H,29,30)
InChIKeyInChI1.03OWUQUQCSBQATFQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1onc(C)c1c2ccc3c(Nc4ccccc4C(C)(C)C)c(cnc3c2)C(O)=O
SMILESCACTVS3.385Cc1onc(C)c1c2ccc3c(Nc4ccccc4C(C)(C)C)c(cnc3c2)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.9.2Cc1c(c(on1)C)c2ccc3c(c2)ncc(c3Nc4ccccc4C(C)(C)C)C(=O)O
SMILESOpenEye OEToolkits1.9.2Cc1c(c(on1)C)c2ccc3c(c2)ncc(c3Nc4ccccc4C(C)(C)C)C(=O)O

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件を2024-07-10に公開中

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