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概要配置情報関連するPDBエントリー

254

概要
表記:6-[HYDROXYIMINO-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID
別名:SR11254
組成式:C26 H27 N O3
電荷:0
化学式量:401.497 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.046-[(E)-(hydroxyimino)(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid
OpenEye OEToolkits1.5.06-[N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-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
SMILESACDLabs10.04O=C(O)c2ccc1cc(ccc1c2)C(=N\O)/c3ccc4c(c3)C(CCC4(C)C)(C)C
SMILES_CANONICALCACTVS3.341CC1(C)CCC(C)(C)c2cc(ccc12)C(=N/O)/c3ccc4cc(ccc4c3)C(O)=O
SMILESCACTVS3.341CC1(C)CCC(C)(C)c2cc(ccc12)C(=NO)c3ccc4cc(ccc4c3)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0CC1(CCC(c2c1ccc(c2)/C(=N/O)/c3ccc4cc(ccc4c3)C(=O)O)(C)C)C
SMILESOpenEye OEToolkits1.5.0CC1(CCC(c2c1ccc(c2)C(=NO)c3ccc4cc(ccc4c3)C(=O)O)(C)C)C
InChIInChI1.03InChI=1S/C26H27NO3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27-30)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,30H,11-12H2,1-4H3,(H,28,29)/b27-23+
InChIKeyInChI1.03RNZIUDLOJHVHLZ-SLEBQGDGSA-N

223532

件を2024-08-07に公開中

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